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

• ChemBase编号: 1583
• 分子式: C13H19N2O9P
• 平均质量: 378.271721
• 单一同位素质量: 378.08281683
• SMILES: Cc1ncc(COP(=O)(O)O)c(CN[C@H](CCC(=O)O)C(=O)O)c1O
• Canonical SMILES: OC(=O)CC[C@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
• InChI: InChI=1S/C13H19N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,10,15,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/t10-/m1/s1
• InChIKey: JMRKOGDJNHPMHS-SNVBAGLBSA-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]pentanedioic acid
• IUPAC传统名: (2R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanedioic acid
• 别名: Pyridoxyl-Glutamic Acid-5'-Monophosphate; N-PYRIDOXYL-D-GLUTAMIC ACID-5'-MONOPHOSPHATE

登记号

• PubChem SID: 46507219; 160965040; 46506563
• PubChem CID: 4369489; 46936224

理论计算性质

JChem

• Acid pKa: 0.97673905
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -7.7102485
• LogD (pH = 7.4): -9.914324
• Log P: -4.763644
• 摩尔折射率: 82.7792 cm^3
• 极化性: 32.551052 Å^3
• 极化表面积: 186.51 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.14
• LOG S: -2.66
• 溶解度: 8.19e-01 g/l

详细说明

DrugBank - DB04762

Drug information: experimental

DrugBank - DB01813

Drug information: experimental