(2R)-2-amino-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanoic acid

• ChemBase编号: 3707
• 分子式: C14H24N3O7P
• 平均质量: 377.330021
• 单一同位素质量: 377.13518675
• SMILES: Cc1ncc(COP(=O)(O)O)c(CNCCCC[C@@H](N)C(=O)O)c1O
• Canonical SMILES: OC(=O)[C@@H](CCCCNCc1c(cnc(c1O)C)COP(=O)(O)O)N
• InChI: InChI=1S/C14H24N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6,12,16,18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m1/s1
• InChIKey: FIXMYVJXXYQYGI-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanoic acid
• IUPAC传统名: (2R)-2-amino-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanoic acid
• 别名: N'-Pyridoxyl-Lysine-5'-Monophosphate

登记号

• PubChem SID: 46505083; 160967145
• PubChem CID: 46936882

理论计算性质

JChem

• Acid pKa: 1.5763167
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -7.305078
• LogD (pH = 7.4): -8.018295
• Log P: -7.2462254
• 摩尔折射率: 89.301 cm^3
• 极化性: 35.1788 Å^3
• 极化表面积: 175.23 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.78
• LOG S: -3.02
• 溶解度: 3.59e-01 g/l

详细说明

DrugBank - DB04083

Drug information: experimental