2-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]acetic acid

• ChemBase编号: 269665
• 分子式: C9H10N4O4S
• 平均质量: 270.2651
• 单一同位素质量: 270.04227582
• SMILES: c12c(c(=O)n(c(=O)n1C)C)nc([nH]2)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc2c([nH]1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C9H10N4O4S/c1-12-6-5(7(16)13(2)9(12)17)10-8(11-6)18-3-4(14)15/h3H2,1-2H3,(H,10,11)(H,14,15)
• InChIKey: POFPCVGHSQJKRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]acetic acid
• IUPAC传统名: [(1,3-dimethyl-2,6-dioxo-9H-purin-8-yl)sulfanyl]acetic acid
• 别名: 2-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]acetic acid

登记号

• MDL号: MFCD00549959
• PubChem SID: 164325575
• PubChem CID: 229730

理论计算性质

• Acid pKa: 3.3111393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5045571
• LogD (pH = 7.4): -3.7556005
• Log P: -0.32952243
• 摩尔折射率: 62.0892 cm^3
• 极化性: 23.517984 Å^3
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 259 - 261°C
• 疏水性(logP): 0.293

产品相关信息

• 纯度: 95%