3-[3-butyl-7-(2-methylpropyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]propanoic acid

• ChemBase编号: 232763
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c12c(n(c(n2)CCC(=O)O)CC(C)C)c(=O)[nH]c(=O)n1CCCC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c2c1nc(n2CC(C)C)CCC(=O)O
• InChI: InChI=1S/C16H24N4O4/c1-4-5-8-19-14-13(15(23)18-16(19)24)20(9-10(2)3)11(17-14)6-7-12(21)22/h10H,4-9H2,1-3H3,(H,21,22)(H,18,23,24)
• InChIKey: LPQYOHUQOMNZJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]propanoic acid
• IUPAC传统名: 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxo-1H-purin-8-yl]propanoic acid
• 别名: 3-(3-butyl-7-isobutyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)propanoic acid

登记号

• MDL号: MFCD05263168
• PubChem SID: 164288673
• PubChem CID: 3826920

理论计算性质

• Acid pKa: 3.906839
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.147626
• LogD (pH = 7.4): -1.4691755
• Log P: 1.746808
• 摩尔折射率: 87.8863 cm^3
• 极化性: 33.098217 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 147 - 149°C
• 疏水性(logP): 1.903

产品相关信息

• 纯度: 95%