2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-2-methylpropanoic acid

• ChemBase编号: 3854
• 分子式: C12H19N2O7P
• 平均质量: 334.262221
• 单一同位素质量: 334.09298759
• SMILES: Cc1ncc(COP(=O)(O)O)c(CNC(C)(C)C(=O)O)c1O
• Canonical SMILES: OC(=O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)(C)C
• InChI: InChI=1S/C12H19N2O7P/c1-7-10(15)9(5-14-12(2,3)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,5-6H2,1-3H3,(H,16,17)(H2,18,19,20)
• InChIKey: NHGDGJKONAZETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-2-methylpropanoic acid
• IUPAC传统名: 2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-2-methylpropanoic acid
• 别名: N-Pyridoxyl-2-Methylalanine-5-Phosphate

登记号

• PubChem SID: 46507871; 160967291
• PubChem CID: 445009

理论计算性质

JChem

• Acid pKa: 1.059706
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -5.0227804
• LogD (pH = 7.4): -5.779018
• Log P: -3.7781463
• 摩尔折射率: 76.7021 cm^3
• 极化性: 30.02463 Å^3
• 极化表面积: 149.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.04
• LOG S: -2.53
• 溶解度: 9.92e-01 g/l

详细说明

DrugBank - DB04241

Drug information: experimental