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

• ChemBase编号: 233789
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c12c(c(=O)[nH]c(=O)n1CCCC)n(c(n2)CCC(=O)O)CCCCC
• Canonical SMILES: CCCCCn1c(CCC(=O)O)nc2c1c(=O)[nH]c(=O)n2CCCC
• InChI: InChI=1S/C17H26N4O4/c1-3-5-7-11-20-12(8-9-13(22)23)18-15-14(20)16(24)19-17(25)21(15)10-6-4-2/h3-11H2,1-2H3,(H,22,23)(H,19,24,25)
• InChIKey: PTQBZCHWXIGRJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-butyl-2,6-dioxo-7-pentyl-2,3,6,7-tetrahydro-1H-purin-8-yl)propanoic acid
• IUPAC传统名: 3-(3-butyl-2,6-dioxo-7-pentyl-1H-purin-8-yl)propanoic acid
• 别名: 3-(3-Butyl-2,6-dioxo-7-pentyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-propionic acid

登记号

• MDL号: MFCD05262961
• PubChem SID: 164289699
• PubChem CID: 3745860

理论计算性质

• Acid pKa: 3.834483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6019954
• LogD (pH = 7.4): -0.98116887
• Log P: 2.2709725
• 摩尔折射率: 92.6167 cm^3
• 极化性: 34.924812 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.562

产品相关信息

• 纯度: 95%