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

• ChemBase编号: 2690
• 分子式: C14H23N2O7P
• 平均质量: 362.315381
• 单一同位素质量: 362.12428772
• SMILES: CCCC[C@@H](NCc1c(O)c(C)ncc1COP(=O)(O)O)C(=O)O
• Canonical SMILES: CCCC[C@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
• InChI: InChI=1S/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/t12-/m1/s1
• InChIKey: NHVFCSUYJRWFNW-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanoic acid
• IUPAC传统名: (2R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanoic acid
• 别名: Vitamin B6 Complexed with 2-Amino-Hexanoic Acid

登记号

• PubChem SID: 160966139; 46508563
• PubChem CID: 46936548

理论计算性质

JChem

• Acid pKa: 1.1914235
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -4.007439
• LogD (pH = 7.4): -4.805932
• Log P: -2.683468
• 摩尔折射率: 85.7148 cm^3
• 极化性: 33.65195 Å^3
• 极化表面积: 149.21 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.29
• LOG S: -2.72
• 溶解度: 6.87e-01 g/l

详细说明

DrugBank - DB02981

Drug information: experimental