2-amino-7-[(2-hydroxyethoxy)methyl]-6,7-dihydro-1H-purin-6-one

• ChemBase编号: 170569
• 分子式: C8H11N5O3
• 平均质量: 225.20464
• 单一同位素质量: 225.08618924
• SMILES: [nH]1c(nc2c(c1=O)n(cn2)COCCO)N
• Canonical SMILES: OCCOCn1cnc2c1c(=O)[nH]c(n2)N
• InChI: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)13(3-10-6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)
• InChIKey: ZEJSSOYUBQMVHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-[(2-hydroxyethoxy)methyl]-6,7-dihydro-1H-purin-6-one
• IUPAC传统名: 2-amino-7-[(2-hydroxyethoxy)methyl]-1H-purin-6-one
• 别名: 2-Amino-1,7-dihydro-7-[(2-hydroxyethoxy)methyl]-6H-purin-6-one; N7-[(2-Hydroxyethoxy)methyl)guanine

登记号

• CAS号: 91702-61-3
• PubChem SID: 164226479
• PubChem CID: 472811

理论计算性质

• Acid pKa: 10.682223
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5103658
• LogD (pH = 7.4): -1.5104505
• Log P: -1.5102502
• 摩尔折射率: 56.3765 cm^3
• 极化性: 19.994377 Å^3
• 极化表面积: 114.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H942195

N7-[(2-Hydroxyethoxy)methyl)guanine is the 7-isomeric impurity of the antiviral drug Acyclovir (A192400).

参考文献

• Poluektova, L. et al.: Int. J. Immunopharmacol., 18, 429 (1996)
• Huidobro, A.L. et al.: J. Pharmac. Biomed. Anal., 37, 687 (1996)