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

• ChemBase编号: 4312
• 分子式: C14H21N2O9P
• 平均质量: 392.298301
• 单一同位素质量: 392.09846689
• SMILES: Cc1ncc(COP(=O)(O)O)c(CN[C@@](C)(CCC(=O)O)C(=O)O)c1O
• Canonical SMILES: OC(=O)CC[C@@](C(=O)O)(NCc1c(cnc(c1O)C)COP(=O)(O)O)C
• InChI: InChI=1S/C14H21N2O9P/c1-8-12(19)10(9(5-15-8)7-25-26(22,23)24)6-16-14(2,13(20)21)4-3-11(17)18/h5,16,19H,3-4,6-7H2,1-2H3,(H,17,18)(H,20,21)(H2,22,23,24)/t14-/m0/s1
• InChIKey: CNIVMJHNGQZEAY-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-2-methylpentanedioic acid
• IUPAC传统名: (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-2-methylpentanedioic acid
• 别名: N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE

登记号

• PubChem SID: 160967744; 46504740
• PubChem CID: 4369488

理论计算性质

JChem

• Acid pKa: 1.004195
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -7.190311
• LogD (pH = 7.4): -9.451558
• Log P: -4.2860446
• 摩尔折射率: 87.4925 cm^3
• 极化性: 34.354794 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: -2.0
• LOG S: -2.71
• 溶解度: 7.70e-01 g/l

详细说明

DrugBank - DB04765

Drug information: experimental