2-amino-7-(2-hydroxypropyl)-6,7-dihydro-1H-purin-6-one

• ChemBase编号: 171221
• 分子式: C8H11N5O2
• 平均质量: 209.20524
• 单一同位素质量: 209.09127462
• SMILES: [nH]1c(nc2c(c1=O)n(cn2)CC(O)C)N
• Canonical SMILES: CC(Cn1cnc2c1c(=O)[nH]c(n2)N)O
• InChI: InChI=1S/C8H11N5O2/c1-4(14)2-13-3-10-6-5(13)7(15)12-8(9)11-6/h3-4,14H,2H2,1H3,(H3,9,11,12,15)
• InChIKey: JVWVMKYNORDKGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-(2-hydroxypropyl)-6,7-dihydro-1H-purin-6-one
• IUPAC传统名: 2-amino-7-(2-hydroxypropyl)-1H-purin-6-one
• 别名: 2-Amino-1,7-dihydro-7-(2-hydroxypropyl)-6H-purin-6-one; N7-(2-Hydroxypropyl)guanine; 7-(2-Hydroxypropyl)guanine

登记号

• CAS号: 56247-84-8
• PubChem SID: 164227131
• PubChem CID: 92077

理论计算性质

• Acid pKa: 10.71777
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1569242
• LogD (pH = 7.4): -1.1569853
• Log P: -1.1568006
• 摩尔折射率: 54.9423 cm^3
• 极化性: 19.15852 Å^3
• 极化表面积: 105.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H952590

A major adduct from alkylation of DNA by the genotoxic carcinogen, propylene oxide. Molecular dosimetry studies are used to find the amount present in tissues of F344 rats after inhalation exposure to propylene oxide

参考文献

• Rios-Blanco, M.N. et al.: Carcinogen., 24, 1233 (2003)
• Segerback, D. et al.: Chem.-Biol. Inter., 115, 229 (2003)