ethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)butanoate

• ChemBase编号: 80178
• 分子式: C13H17BrN4O4
• 平均质量: 373.20248
• 单一同位素质量: 372.04331704
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C13H17BrN4O4/c1-4-22-8(19)6-5-7-18-9-10(15-12(18)14)16(2)13(21)17(3)11(9)20/h4-7H2,1-3H3
• InChIKey: PFKUHFJOJGISPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)butanoate
• IUPAC传统名: ethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
• 别名: ethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)butanoate

登记号

• MDL号: MFCD00829243
• PubChem SID: 162067298
• PubChem CID: 2775884

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0247808
• LogD (pH = 7.4): 1.0247808
• Log P: 1.0247808
• 摩尔折射率: 82.5127 cm^3
• 极化性: 31.027905 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true