2-{[(3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl]sulfanyl}acetic acid

• ChemBase编号: 123660
• 分子式: C9H10N4O4S
• 平均质量: 270.2651
• 单一同位素质量: 270.04227582
• SMILES: c12c(c(=O)[nH]c(=O)n1C)[nH]c(n2)CSCC(=O)O
• Canonical SMILES: OC(=O)CSCc1[nH]c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C9H10N4O4S/c1-13-7-6(8(16)12-9(13)17)10-4(11-7)2-18-3-5(14)15/h2-3H2,1H3,(H,10,11)(H,14,15)(H,12,16,17)
• InChIKey: ZMBOBBNMMWPIEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl]sulfanyl}acetic acid
• IUPAC传统名: {[(3-methyl-2,6-dioxo-1,7-dihydropurin-8-yl)methyl]sulfanyl}acetic acid
• 别名: 2-(((3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)thio)acetic acid

登记号

• PubChem SID: 162218013
• PubChem CID: 601787

理论计算性质

• Acid pKa: 3.3951006
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.189279
• LogD (pH = 7.4): -4.8251343
• Log P: -1.0897089
• 摩尔折射率: 63.1909 cm^3
• 极化性: 23.515438 Å^3
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true