2-[(2-amino-6-hydroxy-9H-purin-9-yl)methoxy]ethyl acetate

• ChemBase编号: 159439
• 分子式: C10H13N5O4
• 平均质量: 267.24132
• 单一同位素质量: 267.09675392
• SMILES: n1c(nc2c(c1O)ncn2COCCOC(=O)C)N
• Canonical SMILES: CC(=O)OCCOCn1cnc2c1nc(N)nc2O
• InChI: InChI=1S/C10H13N5O4/c1-6(16)19-3-2-18-5-15-4-12-7-8(15)13-10(11)14-9(7)17/h4H,2-3,5H2,1H3,(H3,11,13,14,17)
• InChIKey: DMHAXLGAKQREIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-6-hydroxy-9H-purin-9-yl)methoxy]ethyl acetate
• IUPAC传统名: 2-[(2-amino-6-hydroxypurin-9-yl)methoxy]ethyl acetate
• 别名: 9-[[2-(Acetyloxy)ethoxy]methyl]-2-amino-1,9-dihydro-6H-purin-6-one; 9-(2-Acetoxyethoxymethyl)guanine; Acyclovir Acetate

登记号

• CAS号: 102728-64-3
• PubChem SID: 162253574
• PubChem CID: 3011667

理论计算性质

• LogD (pH = 5.5): -0.117977716
• LogD (pH = 7.4): -0.11799532
• Log P: -0.11796713
• 摩尔折射率: 64.7197 cm^3
• 极化性: 24.773073 Å^3
• 极化表面积: 125.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.583788
• 质子受体: 7
• 质子供体: 2

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: White Solid
• 熔点: 242-244°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - A192410

Acyclovir (A192400) impurity.

参考文献

• Goskonda, V., et al.: J. Pharm. Sci., 88, 180 (1999)
• Chang, J., et al.: Pharm. Res., 17, 670 (1999)