methyl 3-(2-amino-4-hydroxy-6-methylpyrimidin-5-yl)propanoate

• ChemBase编号: 311971
• 分子式: C9H13N3O3
• 平均质量: 211.21782
• 单一同位素质量: 211.09569129
• SMILES: n1c(c(c(nc1N)C)CCC(=O)OC)O
• Canonical SMILES: COC(=O)CCc1c(C)nc(nc1O)N
• InChI: InChI=1S/C9H13N3O3/c1-5-6(3-4-7(13)15-2)8(14)12-9(10)11-5/h3-4H2,1-2H3,(H3,10,11,12,14)
• InChIKey: AVVUAAOWYUYTDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-amino-4-hydroxy-6-methylpyrimidin-5-yl)propanoate
• IUPAC传统名: methyl 3-(2-amino-4-hydroxy-6-methylpyrimidin-5-yl)propanoate
• 别名: methyl 3-(2-amino-4-hydroxy-6-methyl-5-pyrimidinyl)propanoate

登记号

• CAS号: 497246-54-5
• MDL号: MFCD03298070

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.54963624
• LogD (pH = 7.4): 0.55005836
• Log P: 0.5500689
• 摩尔折射率: 54.9323 cm^3
• 极化性: 20.27092 Å^3
• 极化表面积: 98.33 Å^2