Basic information
- Name:
Acetamide,N-[9-[[2-(acetyloxy)ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]-
- Superlist Name:
- 9-[(2-Acetoxyethoxy)methyl]-N2-acetylguanine
- CAS No.:
75128-73-3
- Molecular Structure:
![Molecular Structure of 75128-73-3 (Acetamide,N-[9-[[2-(acetyloxy)ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]-)](http://www.lookchem.com/300w/2010/0611/75128-73-3.jpg)
- Formula:
- C12H15N5O5
- Molecular Weight:
- 309.28
- 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
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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
