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| CAS No.: | 3056-33-5 |
|---|---|
| Name: | N,9-Diacetylguanine |
| Article Data: | 20 |
| Molecular Structure: | |
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| Formula: | C9H9N5O3 |
| Molecular Weight: | 235.202 |
| Synonyms: | Guanine,N,9-diacetyl- (7CI,8CI);2,9-Diacetylguanine;N2,9-Diacetylguanine;N-(9-acetyl-6-oxo-6,9-dihydro-3H-purin-2-yl)acetamide;acetamide, N-(9-acetyl-6,9-dihydro-6-oxo-1H-purin-2-yl)-;N-(9-Acetyl-6-hydroxy-9H-purin-2-yl)acetamide;N-(9-Acetyl-6-oxo-6,9-dihydro-1H-purin-2-yl)acetamide; |
| EINECS: | 221-287-0 |
| Density: | 1.67 g/cm3 |
| Melting Point: | 285 °C(lit.) |
| Solubility: | Insoluble in water |
| Appearance: | white or brownish crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 109.74000 |
| LogP: | -0.18890 |
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| Conditions | Yield |
|---|---|
| In N,N-dimethyl acetamide at 160℃; for 18h; | 97% |
| In N,N-dimethyl-formamide at 160℃; for 2h; Acetylation; | 95% |
| for 16h; Heating; | 95% |
| Conditions | Yield |
|---|---|
| Stage #1: acetic anhydride; G at 136℃; for 1h; Stage #2: With trifluoroacetic acid at 60 - 100℃; | A 96% B 86% |
| Conditions | Yield |
|---|---|
| With acetic acid at 135℃; for 7.5h; | 95% |
| Conditions | Yield |
|---|---|
| With pyridine; dmap at -5 - 20℃; | 91.7% |
- 73-40-5
2-amino-1,9-dihydro-6H-purin-6-one
- 108-24-7
acetic anhydride
A
- 137226-08-5
N,N'-diacetylguanine
B
- 3056-33-5
2,9-diacetylguanine
| Conditions | Yield |
|---|---|
| In acetic acid at 140℃; for 18h; Yield given. Title compound not separated from byproducts; |
| Conditions | Yield |
|---|---|
| With acetic anhydride |
- 3056-33-5
2,9-diacetylguanine
- 19962-37-9
N-(6-oxo-6,9-dihydro-1H-purin-2-yl)acetamide
| Conditions | Yield |
|---|---|
| In ethanol; water for 2h; Reflux; | 98% |
| With ethanol In water Reflux; | |
| In ethanol; water at 80℃; | 12 g |
- 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% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water for 1h; Heating; | 95% |
- 83-01-2
diphenylcarbamic chloride
- 3056-33-5
2,9-diacetylguanine
- 112233-74-6
N2-acetyl-O6-(diphenylcarbamoyl)guanine
| Conditions | Yield |
|---|---|
| With N-ethyl-N,N-diisopropylamine In pyridine for 1h; Ambient temperature; | 92% |
| Stage #1: diphenylcarbamic chloride; 2,9-diacetylguanine With pyridine; N-ethyl-N,N-diisopropylamine for 4h; Stage #2: In ethanol; water at 70℃; for 3.5h; | 91% |
| With ethanol; N-ethyl-N,N-diisopropylamine 1.) pyridine, room temp., 1 h, 2.) heating; Yield given. Multistep reaction; | |
| Stage #1: diphenylcarbamic chloride; 2,9-diacetylguanine With pyridine; N-ethyl-N,N-diisopropylamine at 20℃; for 2h; Stage #2: With ethanol; water for 1.5h; Heating / reflux; |
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Specification
The Acetamide,N-(9-acetyl-6,9-dihydro-6-oxo-1H-purin-2-yl)-, with the CAS registry number 3056-33-5 and EINECS registry number 221-287-0, has the systematic name of N-(9-acetyl-6-oxo-6,9-dihydro-3H-purin-2-yl)acetamide. It is a kind of white or brownish crystalline powder, and belongs to the following product categories: Pyridines, Pyrimidines, Purines and Pteredines; Purine; Nucleotides and Nucleosides; Biochemistry; Nucleobases and their analogs; Nucleosides, Nucleotides & Related Reagents; Bases & Related Reagents; Nucleotides; Building Blocks; Heterocyclic Building Blocks; Purines. The molecular formula of the chemical is C9H9N5O3. It is always used in biochemical research.
The physical properties of Acetamide,N-(9-acetyl-6,9-dihydro-6-oxo-1H-purin-2-yl)- are as followings: (1)ACD/LogP: -2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.41; (4)ACD/LogD (pH 7.4): -2.43; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.17; (8)ACD/KOC (pH 7.4): 1.11; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 87.87 Å2; (13)Index of Refraction: 1.752; (14)Molar Refractivity: 57.27 cm3; (15)Molar Volume: 140.2 cm3; (16)Polarizability: 22.7×10-24cm3; (17)Surface Tension: 71.1 dyne/cm; (18)Density: 1.67 g/cm3.
Preparation: This chemical can be prepared by 2-amino-1,7(9)-dihydro-purin-6-one and acetic acid anhydride. The reaction will need reagent DMAP, and the menstruum acetic acid. The reaction time is 8 hours with temperature of 160°C, and the yield is about 88%.
Uses of Acetamide,N-(9-acetyl-6,9-dihydro-6-oxo-1H-purin-2-yl)-: It can react with 2,3-dichlorotetrahydrofuran to produce trans-9-(3-chlorotetrahydrofuran-2-yl)guanine. This reaction will need reagent bis(p-nitrophenyl)phosphate, and the menstruum tetrahydrothiophene 1,1-dioxide. The reaction time is 16 hours with temperature of 100°C, and the yield is about 59.7%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NC/1=N/C(=O)c2ncn(c2N\1)C(=O)C)C
(2)InChI: InChI=1/C9H9N5O3/c1-4(15)11-9-12-7-6(8(17)13-9)10-3-14(7)5(2)16/h3H,1-2H3,(H2,11,12,13,15,17)
(3)InChIKey: GILZZWCROUGLIS-UHFFFAOYAM