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

• ChemBase编号: 2537
• 分子式: C10H15N2O7P
• 平均质量: 306.209061
• 单一同位素质量: 306.06168746
• SMILES: Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O
• Canonical SMILES: OC(=O)CNCc1c(cnc(c1O)C)COP(=O)(O)O
• InChI: InChI=1S/C10H15N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2,11,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)
• InChIKey: FEVQWBMNLWUBTF-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]acetic acid
• IUPAC传统名: [({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]acetic acid
• 别名: N-Pyridoxyl-Glycine-5-Monophosphate

登记号

• PubChem SID: 46507957; 160965987
• PubChem CID: 445062

理论计算性质

JChem

• Acid pKa: 0.9860406
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -6.0384912
• LogD (pH = 7.4): -6.7732906
• Log P: -4.857965
• 摩尔折射率: 67.4949 cm^3
• 极化性: 26.410664 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: -2.29
• LOG S: -2.19
• 溶解度: 1.97e+00 g/l

详细说明

DrugBank - DB02824

Drug information: experimental