2-[(4-amino-6-hydroxypyrimidin-2-yl)sulfanyl]acetic acid

• ChemBase编号: 311674
• 分子式: C6H7N3O3S
• 平均质量: 201.20308
• 单一同位素质量: 201.0208121
• SMILES: n1c(nc(cc1N)O)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc(N)cc(n1)O
• InChI: InChI=1S/C6H7N3O3S/c7-3-1-4(10)9-6(8-3)13-2-5(11)12/h1H,2H2,(H,11,12)(H3,7,8,9,10)
• InChIKey: JIGSQJLRVOGEGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-amino-6-hydroxypyrimidin-2-yl)sulfanyl]acetic acid
• IUPAC传统名: [(4-amino-6-hydroxypyrimidin-2-yl)sulfanyl]acetic acid
• 别名: [(4-amino-6-hydroxypyrimidin-2-yl)thio]acetic acid

登记号

• CAS号: 66902-63-4
• MDL号: MFCD01671662

理论计算性质

• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9979858
• LogD (pH = 7.4): -2.907618
• Log P: -0.39508298
• 摩尔折射率: 48.9677 cm^3
• 极化性: 17.732277 Å^3
• 极化表面积: 109.33 Å^2