8-chloro-7-(2-chloroethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 119305
• 分子式: C9H10Cl2N4O2
• 平均质量: 277.1073
• 单一同位素质量: 276.01808094
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)Cl)CCCl
• Canonical SMILES: ClCCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C9H10Cl2N4O2/c1-13-6-5(7(16)14(2)9(13)17)15(4-3-10)8(11)12-6/h3-4H2,1-2H3
• InChIKey: XVTKNQJKNKGOGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-7-(2-chloroethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-chloro-7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione
• 别名: 8-chloro-7-(2-chloroethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione

登记号

• PubChem SID: 162107488
• PubChem CID: 913202

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0328586
• LogD (pH = 7.4): 1.0328586
• Log P: 1.0328586
• 摩尔折射率: 64.2004 cm^3
• 极化性: 23.65771 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true