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Cas Database |
| Name |
Entecavir |
EINECS | 604-279-5 |
| CAS No. | 142217-69-4 | Density | 1.81 g/cm3 |
| PSA | 130.05000 | LogP | -0.24660 |
| Solubility | N/A | Melting Point |
249-252 °C |
| Formula | C12H15N5O3 | Boiling Point | 734.2 °C at 760 mmHg |
| Molecular Weight | 277.283 | Flash Point | 397.9 °C |
| Transport Information | N/A | Appearance | white to off-white/yellow crystalline powder |
| Safety | 24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidene-cyclopentyl]-3H-purin-6-one;ETV;6H-Purin-6-one, 2-amino-1,9-dihydro-9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-;2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidene-cyclopentyl]-3H-purin-6-one;SQ 34676;BMS 200475;Baraclude;6H-Purin-6-one,2-amino-1,9-dihydro-9- [(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2- methylenecyclopentyl]-;Taizhou hikong chemical sell Entecavir;Entecavi;Enteca;Entecavir(monohydrate)--Crude Product; |
Article Data | 37 |
Entecavir Synthetic route
- 1383812-22-3
((1 R,3S,5S)-5-acetoxy-3-(2-amino-6-chloro-9H-purin-9-yl)-2-methylenecyclopentyl)methyl acetate
- 142217-69-4
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-metylidenecyclopentyl]-3H-purin-6-one
Conditions
| Conditions | Yield |
|---|---|
| Stage #1: ((1 R,3S,5S)-5-acetoxy-3-(2-amino-6-chloro-9H-purin-9-yl)-2-methylenecyclopentyl)methyl acetate With sodium hydroxide at 80℃; for 2h; Stage #2: With hydrogenchloride In water at 0℃; pH=7; | 60% |
- 1383811-98-0
(1S,3R)-3-(tert-butyldimethylsilyloxy)-1-(oxiran-2-yl)pent-4-yn-1-ol
- 142217-69-4
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-metylidenecyclopentyl]-3H-purin-6-one
Conditions
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1.1: chloro-trimethyl-silane; 2,4,6-trimethyl-pyridine; zinc / bis(cyclopentadienyl)titanium dichloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 2.1: dmap; triethylamine / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 3.1: pyridine; hydrogen fluoride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere 4.1: triphenylphosphine; di-isopropyl azodicarboxylate / N,N-dimethyl-formamide; tetrahydrofuran / 1 h / -40 °C / Inert atmosphere 5.1: sodium hydroxide / 2 h / 80 °C 5.2: 0 °C / pH 7 View Scheme | |
| Multi-step reaction with 6 steps 1.1: dmap; triethylamine / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 2.1: manganese; 2,4,6-collidine hydrochloride / bis(cyclopentadienyl)titanium dichloride / tetrahydrofuran / 4 h / 20 °C 3.1: dmap; triethylamine / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 4.1: pyridine; hydrogen fluoride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere 5.1: triphenylphosphine; di-isopropyl azodicarboxylate / N,N-dimethyl-formamide; tetrahydrofuran / 1 h / -40 °C / Inert atmosphere 6.1: sodium hydroxide / 2 h / 80 °C 6.2: 0 °C / pH 7 View Scheme | |
| Multi-step reaction with 7 steps 1.1: triethylamine; dmap / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 2.1: 2,4,6-trimethyl-pyridine; zinc; bis(cyclopentadienyl)titanium dichloride; chloro-trimethyl-silane / tetrahydrofuran / 4 h / 20 °C / Inert atmosphere 3.1: triethylamine; dmap / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 4.1: [(1S)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid; methanol / 4 h / 0 - 20 °C / Inert atmosphere; Enzymatic reaction 5.1: triphenylphosphine / tetrahydrofuran / 0.25 h / 20 °C / Inert atmosphere 5.2: 4.17 h / -10 °C / Inert atmosphere 6.1: formic acid / 9 h / 50 °C / Inert atmosphere 7.1: sodium methylate / methanol / 0.5 h / 20 °C / Inert atmosphere 7.2: pH 7 / Inert atmosphere View Scheme |
- 1383811-86-6
(3S,5R)-7-(trimethylsilyl)hept-1-en-6-yne-3,5-diol
- 142217-69-4
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-metylidenecyclopentyl]-3H-purin-6-one
Conditions
| Conditions | Yield |
|---|---|
| Multi-step reaction with 8 steps 1.1: 1H-imidazole / tetrahydrofuran / 0 - 15 °C / Inert atmosphere 2.1: potassium carbonate; methanol / 1 h / 20 °C / Inert atmosphere 3.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 20 °C / Inert atmosphere 4.1: chloro-trimethyl-silane; 2,4,6-trimethyl-pyridine; zinc / bis(cyclopentadienyl)titanium dichloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 5.1: dmap; triethylamine / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 6.1: pyridine; hydrogen fluoride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere 7.1: triphenylphosphine; di-isopropyl azodicarboxylate / N,N-dimethyl-formamide; tetrahydrofuran / 1 h / -40 °C / Inert atmosphere 8.1: sodium hydroxide / 2 h / 80 °C 8.2: 0 °C / pH 7 View Scheme | |
| Multi-step reaction with 8 steps 1.1: 1H-imidazole / tetrahydrofuran / 5 h / 0 - 20 °C / Inert atmosphere 2.1: potassium carbonate; methanol / 1 h / 20 °C / Inert atmosphere 3.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 20 °C / Inert atmosphere 4.1: chloro-trimethyl-silane; 2,4,6-trimethyl-pyridine; zinc / bis(cyclopentadienyl)titanium dichloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 5.1: dmap; triethylamine / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 6.1: pyridine; hydrogen fluoride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere 7.1: triphenylphosphine; di-isopropyl azodicarboxylate / N,N-dimethyl-formamide; tetrahydrofuran / 1 h / -40 °C / Inert atmosphere 8.1: sodium hydroxide / 2 h / 80 °C 8.2: 0 °C / pH 7 View Scheme | |
| Multi-step reaction with 9 steps 1.1: 1H-imidazole / tetrahydrofuran / 0 - 15 °C / Inert atmosphere 2.1: potassium carbonate; methanol / 1 h / 20 °C / Inert atmosphere 3.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 20 °C / Inert atmosphere 4.1: dmap; triethylamine / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 5.1: manganese; 2,4,6-collidine hydrochloride / bis(cyclopentadienyl)titanium dichloride / tetrahydrofuran / 4 h / 20 °C 6.1: dmap; triethylamine / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 7.1: pyridine; hydrogen fluoride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere 8.1: triphenylphosphine; di-isopropyl azodicarboxylate / N,N-dimethyl-formamide; tetrahydrofuran / 1 h / -40 °C / Inert atmosphere 9.1: sodium hydroxide / 2 h / 80 °C 9.2: 0 °C / pH 7 View Scheme | |
| Multi-step reaction with 9 steps 1.1: 1H-imidazole / tetrahydrofuran / 5 h / 0 - 20 °C / Inert atmosphere 2.1: potassium carbonate; methanol / 1 h / 20 °C / Inert atmosphere 3.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 20 °C / Inert atmosphere 4.1: dmap; triethylamine / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 5.1: manganese; 2,4,6-collidine hydrochloride / bis(cyclopentadienyl)titanium dichloride / tetrahydrofuran / 4 h / 20 °C 6.1: dmap; triethylamine / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 7.1: pyridine; hydrogen fluoride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere 8.1: triphenylphosphine; di-isopropyl azodicarboxylate / N,N-dimethyl-formamide; tetrahydrofuran / 1 h / -40 °C / Inert atmosphere 9.1: sodium hydroxide / 2 h / 80 °C 9.2: 0 °C / pH 7 View Scheme | |
| Multi-step reaction with 10 steps 1.1: 1H-imidazole / tetrahydrofuran / 5 h / 0 - 20 °C / Inert atmosphere 2.1: potassium carbonate; methanol / 1 h / 20 °C / Inert atmosphere 3.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 20 °C / Inert atmosphere 4.1: triethylamine; dmap / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 5.1: 2,4,6-trimethyl-pyridine; zinc; bis(cyclopentadienyl)titanium dichloride; chloro-trimethyl-silane / tetrahydrofuran / 4 h / 20 °C / Inert atmosphere 6.1: triethylamine; dmap / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 7.1: [(1S)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid; methanol / 4 h / 0 - 20 °C / Inert atmosphere; Enzymatic reaction 8.1: triphenylphosphine / tetrahydrofuran / 0.25 h / 20 °C / Inert atmosphere 8.2: 4.17 h / -10 °C / Inert atmosphere 9.1: formic acid / 9 h / 50 °C / Inert atmosphere 10.1: sodium methylate / methanol / 0.5 h / 20 °C / Inert atmosphere 10.2: pH 7 / Inert atmosphere View Scheme |
- 1383811-90-2
(3S,5R)-5-(tert-butyldimethylsilyloxy)-7-(trimethylsilyl)hept-1-en-6-yn-3-ol
- 142217-69-4
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-metylidenecyclopentyl]-3H-purin-6-one
Conditions
| Conditions | Yield |
|---|---|
| Multi-step reaction with 7 steps 1.1: potassium carbonate; methanol / 1 h / 20 °C / Inert atmosphere 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 20 °C / Inert atmosphere 3.1: chloro-trimethyl-silane; 2,4,6-trimethyl-pyridine; zinc / bis(cyclopentadienyl)titanium dichloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 4.1: dmap; triethylamine / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 5.1: pyridine; hydrogen fluoride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere 6.1: triphenylphosphine; di-isopropyl azodicarboxylate / N,N-dimethyl-formamide; tetrahydrofuran / 1 h / -40 °C / Inert atmosphere 7.1: sodium hydroxide / 2 h / 80 °C 7.2: 0 °C / pH 7 View Scheme | |
| Multi-step reaction with 8 steps 1.1: potassium carbonate; methanol / 1 h / 20 °C / Inert atmosphere 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 20 °C / Inert atmosphere 3.1: dmap; triethylamine / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 4.1: manganese; 2,4,6-collidine hydrochloride / bis(cyclopentadienyl)titanium dichloride / tetrahydrofuran / 4 h / 20 °C 5.1: dmap; triethylamine / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 6.1: pyridine; hydrogen fluoride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere 7.1: triphenylphosphine; di-isopropyl azodicarboxylate / N,N-dimethyl-formamide; tetrahydrofuran / 1 h / -40 °C / Inert atmosphere 8.1: sodium hydroxide / 2 h / 80 °C 8.2: 0 °C / pH 7 View Scheme | |
| Multi-step reaction with 9 steps 1.1: potassium carbonate; methanol / 1 h / 20 °C / Inert atmosphere 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 20 °C / Inert atmosphere 3.1: triethylamine; dmap / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 4.1: 2,4,6-trimethyl-pyridine; zinc; bis(cyclopentadienyl)titanium dichloride; chloro-trimethyl-silane / tetrahydrofuran / 4 h / 20 °C / Inert atmosphere 5.1: triethylamine; dmap / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 6.1: [(1S)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid; methanol / 4 h / 0 - 20 °C / Inert atmosphere; Enzymatic reaction 7.1: triphenylphosphine / tetrahydrofuran / 0.25 h / 20 °C / Inert atmosphere 7.2: 4.17 h / -10 °C / Inert atmosphere 8.1: formic acid / 9 h / 50 °C / Inert atmosphere 9.1: sodium methylate / methanol / 0.5 h / 20 °C / Inert atmosphere 9.2: pH 7 / Inert atmosphere View Scheme |
- 1383811-94-6
(3S,5R)-5-(tert-butyldimethylsilyloxy)hept-1-en-6-yn-3-ol
- 142217-69-4
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-metylidenecyclopentyl]-3H-purin-6-one
Conditions
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 20 °C / Inert atmosphere 2.1: chloro-trimethyl-silane; 2,4,6-trimethyl-pyridine; zinc / bis(cyclopentadienyl)titanium dichloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 3.1: dmap; triethylamine / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 4.1: pyridine; hydrogen fluoride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere 5.1: triphenylphosphine; di-isopropyl azodicarboxylate / N,N-dimethyl-formamide; tetrahydrofuran / 1 h / -40 °C / Inert atmosphere 6.1: sodium hydroxide / 2 h / 80 °C 6.2: 0 °C / pH 7 View Scheme | |
| Multi-step reaction with 7 steps 1.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 20 °C / Inert atmosphere 2.1: dmap; triethylamine / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 3.1: manganese; 2,4,6-collidine hydrochloride / bis(cyclopentadienyl)titanium dichloride / tetrahydrofuran / 4 h / 20 °C 4.1: dmap; triethylamine / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 5.1: pyridine; hydrogen fluoride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere 6.1: triphenylphosphine; di-isopropyl azodicarboxylate / N,N-dimethyl-formamide; tetrahydrofuran / 1 h / -40 °C / Inert atmosphere 7.1: sodium hydroxide / 2 h / 80 °C 7.2: 0 °C / pH 7 View Scheme | |
| Multi-step reaction with 8 steps 1.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 20 °C / Inert atmosphere 2.1: triethylamine; dmap / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 3.1: 2,4,6-trimethyl-pyridine; zinc; bis(cyclopentadienyl)titanium dichloride; chloro-trimethyl-silane / tetrahydrofuran / 4 h / 20 °C / Inert atmosphere 4.1: triethylamine; dmap / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 5.1: [(1S)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid; methanol / 4 h / 0 - 20 °C / Inert atmosphere; Enzymatic reaction 6.1: triphenylphosphine / tetrahydrofuran / 0.25 h / 20 °C / Inert atmosphere 6.2: 4.17 h / -10 °C / Inert atmosphere 7.1: formic acid / 9 h / 50 °C / Inert atmosphere 8.1: sodium methylate / methanol / 0.5 h / 20 °C / Inert atmosphere 8.2: pH 7 / Inert atmosphere View Scheme |
- 1383812-02-9
(1S,3R)-3-(tert-butyldimethylsilyloxy)-1-(oxiran-2-yl)pent-4-ynyl acetate
- 142217-69-4
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-metylidenecyclopentyl]-3H-purin-6-one
Conditions
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1.1: manganese; 2,4,6-collidine hydrochloride / bis(cyclopentadienyl)titanium dichloride / tetrahydrofuran / 4 h / 20 °C 2.1: dmap; triethylamine / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 3.1: pyridine; hydrogen fluoride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere 4.1: triphenylphosphine; di-isopropyl azodicarboxylate / N,N-dimethyl-formamide; tetrahydrofuran / 1 h / -40 °C / Inert atmosphere 5.1: sodium hydroxide / 2 h / 80 °C 5.2: 0 °C / pH 7 View Scheme | |
| Multi-step reaction with 6 steps 1.1: 2,4,6-trimethyl-pyridine; zinc; bis(cyclopentadienyl)titanium dichloride; chloro-trimethyl-silane / tetrahydrofuran / 4 h / 20 °C / Inert atmosphere 2.1: triethylamine; dmap / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 3.1: [(1S)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid; methanol / 4 h / 0 - 20 °C / Inert atmosphere; Enzymatic reaction 4.1: triphenylphosphine / tetrahydrofuran / 0.25 h / 20 °C / Inert atmosphere 4.2: 4.17 h / -10 °C / Inert atmosphere 5.1: formic acid / 9 h / 50 °C / Inert atmosphere 6.1: sodium methylate / methanol / 0.5 h / 20 °C / Inert atmosphere 6.2: pH 7 / Inert atmosphere View Scheme |
- 1383812-06-3
(1S,2R,4R)-4-(tert-butyldimethylsilyloxy)-2-(hydroxymethyl)-3-methylenecyclopentyl acetate
- 142217-69-4
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-metylidenecyclopentyl]-3H-purin-6-one
Conditions
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: dmap; triethylamine / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 2.1: pyridine; hydrogen fluoride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere 3.1: triphenylphosphine; di-isopropyl azodicarboxylate / N,N-dimethyl-formamide; tetrahydrofuran / 1 h / -40 °C / Inert atmosphere 4.1: sodium hydroxide / 2 h / 80 °C 4.2: 0 °C / pH 7 View Scheme | |
| Multi-step reaction with 5 steps 1.1: triethylamine; dmap / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 2.1: [(1S)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid; methanol / 4 h / 0 - 20 °C / Inert atmosphere; Enzymatic reaction 3.1: triphenylphosphine / tetrahydrofuran / 0.25 h / 20 °C / Inert atmosphere 3.2: 4.17 h / -10 °C / Inert atmosphere 4.1: formic acid / 9 h / 50 °C / Inert atmosphere 5.1: sodium methylate / methanol / 0.5 h / 20 °C / Inert atmosphere 5.2: pH 7 / Inert atmosphere View Scheme |
- 701278-65-1
(1S,2R,4R)-4-((tert-butyldimethylsilyl)oxy)-2-(hydroxymethyl)-3-methylenecyclopentanol
- 142217-69-4
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-metylidenecyclopentyl]-3H-purin-6-one
Conditions
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: dmap; triethylamine / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 2.1: pyridine; hydrogen fluoride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere 3.1: triphenylphosphine; di-isopropyl azodicarboxylate / N,N-dimethyl-formamide; tetrahydrofuran / 1 h / -40 °C / Inert atmosphere 4.1: sodium hydroxide / 2 h / 80 °C 4.2: 0 °C / pH 7 View Scheme |
- 1383812-10-9
((1R,3R,5S)-5-acetoxy-3-(tert-butyldimethylsilyloxy)-2-methylenecyclopentyl)methyl acetate
- 142217-69-4
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-metylidenecyclopentyl]-3H-purin-6-one
Conditions
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: pyridine; hydrogen fluoride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere 2.1: triphenylphosphine; di-isopropyl azodicarboxylate / N,N-dimethyl-formamide; tetrahydrofuran / 1 h / -40 °C / Inert atmosphere 3.1: sodium hydroxide / 2 h / 80 °C 3.2: 0 °C / pH 7 View Scheme |
- 142217-69-4
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-metylidenecyclopentyl]-3H-purin-6-one
Conditions
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: triphenylphosphine; di-isopropyl azodicarboxylate / N,N-dimethyl-formamide; tetrahydrofuran / 1 h / -40 °C / Inert atmosphere 2.1: sodium hydroxide / 2 h / 80 °C 2.2: 0 °C / pH 7 View Scheme |
Entecavir Specification
1. Introduction of Entecavir
Entecavir, with the IUPAC Name of 2-Amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3H-purin-6-one, is one kind of white to off-white or yellow crystalline powder. This belongs to the product categories which include Antiviral Agents; Nucleotides and Nucleosides; Bases & Related Reagents; Intermediates & Fine Chemicals; Nucleotides; Pharmaceuticals.
2. Properties of Entecavir
Entecavir has the following property datas: (1)Freely Rotating Bonds: 4; (2)Polar Surface Area: 125.76 ?2; (3)Flash Point: 397.9 °C; (4)Enthalpy of Vaporization: 112.46 kJ/mol; (5)Boiling Point: 734.2 °C at 760 mmHg; (6)Vapour Pressure: 1.24E-22 mmHg at 25°C; (7)Melting Point: 249-252°C.
3. Structure Descriptors of Entecavir
You could convert the following datas into the molecular structure:
(1).SMILES: O.C=C3[C@H](CO)[C@@H](O)C[C@@H]3n2cnc1c2\N=C(\N)NC1=O Copy
(2).InChI: InChI=1/C12H15N5O3.H2O/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20;/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20);1H2/t6-,7-,8-;/m0./s1 Copy
(3).InChIKey: YXPVEXCTPGULBZ-WQYNNSOEBH
(4).Std. InChI: InChI=1S/C12H15N5O3.H2O/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20;/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20);1H2/t6-,7-,8-;/m0./s1 Copy
(5).Std. InChIKey: YXPVEXCTPGULBZ-WQYNNSOESA-N
4. Use of Entecavir
Entecavir is used to treat chronic hepatitis B. And it also helps prevent the hepatitis B virus from multiplying and infecting new liver cells. Besides, Entecavir is also indicated for the treatment of chronic hepatitis B in adults with HIV/AIDS infection, but Entecavir is not active against HIV.
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Entecavir
