2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetic acid

• ChemBase编号: 306969
• 分子式: C7H8N2O3S
• 平均质量: 200.21502
• 单一同位素质量: 200.02556313
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C7H8N2O3S/c1-4-2-5(10)9-7(8-4)13-3-6(11)12/h2H,3H2,1H3,(H,11,12)(H,8,9,10)
• InChIKey: LVGJFVUANDOIKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetic acid
• IUPAC传统名: [(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
• 别名: [(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetic acid

登记号

• CAS号: 98276-91-6
• MDL号: MFCD00725639

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.464089
• LogD (pH = 7.4): -3.0441294
• Log P: 0.23355882
• 摩尔折射率: 49.3203 cm^3
• 极化性: 18.31673 Å^3
• 极化表面积: 78.76 Å^2