2-[4-hydroxy-2-(methylsulfanyl)pyrimidin-5-yl]acetic acid

• ChemBase编号: 72023
• 分子式: C7H8N2O3S
• 平均质量: 200.21502
• 单一同位素质量: 200.02556313
• SMILES: n1c(ncc(c1O)CC(=O)O)SC
• Canonical SMILES: CSc1ncc(c(n1)O)CC(=O)O
• InChI: InChI=1S/C7H8N2O3S/c1-13-7-8-3-4(2-5(10)11)6(12)9-7/h3H,2H2,1H3,(H,10,11)(H,8,9,12)
• InChIKey: NCQKNICRGJMBGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-2-(methylsulfanyl)pyrimidin-5-yl]acetic acid
• IUPAC传统名: [4-hydroxy-2-(methylsulfanyl)pyrimidin-5-yl]acetic acid
• 别名: [4-Hydroxy-2-(methylthio)pyrimidin-5-yl]acetic acid; 2-(4-hydroxy-2-(methylthio)pyrimidin-5-yl)acetic acid

登记号

• PubChem SID: 162103862
• PubChem CID: 19781544

理论计算性质

• Acid pKa: 3.013215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1862572
• LogD (pH = 7.4): -2.1903865
• Log P: 1.1664554
• 摩尔折射率: 49.0292 cm^3
• 极化性: 18.373549 Å^3
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT