8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 120768
• 分子式: C9H11BrN4O3
• 平均质量: 303.11264
• 单一同位素质量: 302.00145223
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)Br)CCO
• Canonical SMILES: OCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C9H11BrN4O3/c1-12-6-5(7(16)13(2)9(12)17)14(3-4-15)8(10)11-6/h15H,3-4H2,1-2H3
• InChIKey: NGHGTYUHXINBBV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215121
• PubChem CID: 10851937

理论计算性质

• Acid pKa: 15.439139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1716805
• LogD (pH = 7.4): -0.1716805
• Log P: -0.1716805
• 摩尔折射率: 63.7483 cm^3
• 极化性: 23.520834 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true