4-formyl-3-hydroxy-1,2-dimethyl-5-[(phosphonooxy)methyl]pyridin-1-ium

• ChemBase编号: 1415
• 分子式: C9H13NO6P+
• 平均质量: 262.176381
• 单一同位素质量: 262.04804877
• SMILES: Cc1c(O)c(C=O)c(COP(=O)(O)O)c[n+]1C
• Canonical SMILES: O=Cc1c(COP(=O)(O)O)c[n+](c(c1O)C)C
• InChI: InChI=1S/C9H12NO6P/c1-6-9(12)8(4-11)7(3-10(6)2)5-16-17(13,14)15/h3-4H,5H2,1-2H3,(H2-,11,12,13,14,15)/p+1
• InChIKey: CBNMAKRKGWDQHB-UHFFFAOYSA-O

名称和登记号

名称

• IUPAC标准名: 4-formyl-3-hydroxy-1,2-dimethyl-5-[(phosphonooxy)methyl]pyridin-1-ium
• IUPAC传统名: C9H13NO6P
• 别名: N-Methyl-Pyridoxal-5'-Phosphate

登记号

• PubChem SID: 160964875; 46507208
• PubChem CID: 5168640

理论计算性质

JChem

• Acid pKa: 1.5862708
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.617214
• LogD (pH = 7.4): -7.34344
• Log P: -4.354253
• 摩尔折射率: 61.1512 cm^3
• 极化性: 22.699919 Å^3
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.09
• LOG S: -2.78
• 溶解度: 4.99e-01 g/l

详细说明

DrugBank - DB01639

Drug information: experimental