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| CAS No.: | 75128-73-3 |
|---|---|
| Name: | 9-[(2-Acetoxyethoxy)methyl]-N2-acetylguanine |
| Molecular Structure: | |
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| Formula: | C12H15N5O5 |
| Molecular Weight: | 309.282 |
| Synonyms: | 9-[(2-Acetoxyethoxy)methyl]-N2-acetylguanine;N2-Acetyl-9-(2-acetoxyethoxymethyl)guanine;2,9-diacetylacyclovir;2-{[2-(acetylamino)-6-oxo-3,6-dihydro-9H-purin-9-yl]methoxy}ethyl acetate;9-[(2-Acetoxyethoxy)methyl]-acetylguanine;acetamide, N-[9-[[2-(acetyloxy)ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]-; |
| EINECS: | 278-077-7 |
| Density: | 1.53 g/cm3 |
| Melting Point: | 204 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: | Xn,Xi |
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36-37/39 |
| PSA: | 128.20000 |
| LogP: | -0.31180 |
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- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 59278-00-1
2-acetoxyethyl acetoxymethyl ether
- 3056-33-5
2,9-diacetylguanine
- 75128-73-3
2-acetylamino-9-(2-acetoxyethoxymethyl)purine-6-one
| Conditions | Yield |
|---|---|
| at 105℃; for 80h; | 95.1% |
| With toluene-4-sulfonic acid In toluene at 110℃; Temperature; Large scale; | 94.3% |
- 59278-00-1
2-acetoxyethyl acetoxymethyl ether
- 75128-73-3
2-acetylamino-9-(2-acetoxyethoxymethyl)purine-6-one
| Conditions | Yield |
|---|---|
| In methanol; dichloromethane | 94% |
- 59278-00-1
2-acetoxyethyl acetoxymethyl ether
- 75128-73-3
2-acetylamino-9-(2-acetoxyethoxymethyl)purine-6-one
| Conditions | Yield |
|---|---|
| In methanol; toluene | 91% |
- 59278-00-1
2-acetoxyethyl acetoxymethyl ether
- 108-24-7
acetic anhydride
A
- 75128-73-3
2-acetylamino-9-(2-acetoxyethoxymethyl)purine-6-one
B
- 91702-60-2
7-<(2-acetoxyethoxy)methyl>-N2-acetylguanine
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid at 100℃; for 20h; | A 86% B 0.5% |
| With sulfuric acid at 100℃; for 24h; Product distribution; other acid caclysts, temperature time, solvents; transpurination reaction of guanosine under various conditions; | A 43% B 35% |
| With phosphoric acid at 100℃; for 24h; Title compound not separated from byproducts; | A 47 % Chromat. B 38 % Chromat. |
- 59277-89-3
acycloguanosine
- 108-24-7
acetic anhydride
A
- 102728-64-3
9-[(acetoxyethoxy)methyl]guanine
B
- 75128-73-3
2-acetylamino-9-(2-acetoxyethoxymethyl)purine-6-one
| Conditions | Yield |
|---|---|
| With dmap In N,N-dimethyl-formamide Acetylation; | A 84% B 4% |
- 160053-81-6
9-<(2-acetoxyethoxy)methyl>-2-acetylamino-6-(p-fluorobenzenesulfonyloxy)-9H-purine
A
- 102728-64-3
9-[(acetoxyethoxy)methyl]guanine
B
- 120356-09-4
9-<(2-acetoxyethoxy)methyl>-2-acetylamino-9H-purine
C
- 75128-73-3
2-acetylamino-9-(2-acetoxyethoxymethyl)purine-6-one
| Conditions | Yield |
|---|---|
| With palladium diacetate; 1,3-bis-(diphenylphosphino)propane; triethylammonium formate In 1,4-dioxane at 90℃; for 0.5h; | A 0.3% B 80.4% C 19.3% |
- 102728-64-3
9-[(acetoxyethoxy)methyl]guanine
- 75128-73-3
2-acetylamino-9-(2-acetoxyethoxymethyl)purine-6-one
| Conditions | Yield |
|---|---|
| With dmap In hexane; acetic anhydride; toluene | 79% |
- 59277-89-3
acycloguanosine
- 108-24-7
acetic anhydride
- 75128-73-3
2-acetylamino-9-(2-acetoxyethoxymethyl)purine-6-one
| Conditions | Yield |
|---|---|
| With pyridine for 1h; Heating; | 75% |
- 542-59-6
2-hydroxyethyl acetate
- 75128-73-3
2-acetylamino-9-(2-acetoxyethoxymethyl)purine-6-one
| Conditions | Yield |
|---|---|
| With bis(tertbutylcarbonyloxy)iodobenzene; palladium diacetate In toluene at 90℃; for 24h; | 70% |
- 19962-37-9
N-(6-oxo-6,9-dihydro-1H-purin-2-yl)acetamide
- 59278-00-1
2-acetoxyethyl acetoxymethyl ether
- 999-97-3
1,1,1,3,3,3-hexamethyl-disilazane
- 75128-73-3
2-acetylamino-9-(2-acetoxyethoxymethyl)purine-6-one
| Conditions | Yield |
|---|---|
| Stage #1: N-(6-oxo-6,9-dihydro-1H-purin-2-yl)acetamide; 1,1,1,3,3,3-hexamethyl-disilazane With ammonium sulfate for 2h; Heating; Stage #2: 2-acetoxyethyl acetoxymethyl ether; iodine-doped natural phosphate In acetonitrile Heating; Further stages.; | 34% |
| Stage #1: N-(6-oxo-6,9-dihydro-1H-purin-2-yl)acetamide; 1,1,1,3,3,3-hexamethyl-disilazane With ammonium sulfate Heating; Stage #2: 2-acetoxyethyl acetoxymethyl ether; natural phosphate; zinc dibromide In acetonitrile for 2h; Heating; | 10% |
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Specification
The Acetamide,N-[9-[[2-(acetyloxy)ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]-, with the CAS registry number 75128-73-3 and EINECS registry number 278-077-7, is a kind of white to light yellow crystal powder, and belongs to the following product categories: Active Pharmaceutical Ingredients; Heterocyclic Compounds; Heterocycles; Impurities; Intermediates & Fine Chemicals; Pharmaceuticals. And the molecular formula of the chemical is C12H15N5O5. It is always used as intermediates of acyclovir.
The physical properties of Acetamide,N-[9-[[2-(acetyloxy)ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]- are as followings: (1)# of Rule of 5 Violations: 1; (2)ACD/LogD (pH 5.5): -0.75; (3)ACD/LogD (pH 7.4): -0.77; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 10; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 106.33 Å2; (12)Index of Refraction: 1.654; (13)Molar Refractivity: 73.88 cm3; (14)Molar Volume: 201.5 cm3; (15)Polarizability: 29.29×10-24cm3; (16)Surface Tension: 60.2 dyne/cm; (17)Density: 1.53 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NC/1=N/C(=O)c2ncn(c2N\1)COCCOC(=O)C)C
(2)InChI: InChI=1/C12H15N5O5/c1-7(18)14-12-15-10-9(11(20)16-12)13-5-17(10)6-21-3-4-22-8(2)19/h5H,3-4,6H2,1-2H3,(H2,14,15,16,18,20)
(3)InChIKey: VBHLKZHSCMQLTI-UHFFFAOYAF