{[5-hydroxy-6-methyl-4-({[(4R)-3-oxo-1,2-oxazolidin-4-yl]amino}methyl)pyridin-3-yl]methoxy}phosphonic acid

• ChemBase编号: 1804
• 分子式: C11H16N3O7P
• 平均质量: 333.234401
• 单一同位素质量: 333.0725865
• SMILES: Cc1ncc(COP(=O)(O)O)c(CN[C@@H]2CONC2=O)c1O
• Canonical SMILES: O=C1NOC[C@H]1NCc1c(cnc(c1O)C)COP(=O)(O)O
• InChI: InChI=1S/C11H16N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,9,13,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/t9-/m1/s1
• InChIKey: NNRZSZJOQKAGTO-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: {[5-hydroxy-6-methyl-4-({[(4R)-3-oxo-1,2-oxazolidin-4-yl]amino}methyl)pyridin-3-yl]methoxy}phosphonic acid
• IUPAC传统名: [5-hydroxy-6-methyl-4-({[(4R)-3-oxo-1,2-oxazolidin-4-yl]amino}methyl)pyridin-3-yl]methoxyphosphonic acid
• 别名: L-Pyridoxyl-N,O-Cycloserylamide-5-Monophosphate; Pyridoxyl-N,O-Cycloserylamide-5-Monophosphate; D-Pyridoxyl-N,O-Cycloserylamide-5-Monophosphate

登记号

• PubChem SID: 160965260; 46509108; 46504796; 46504755
• PubChem CID: 445005

理论计算性质

JChem

• Log P: -3.3569036
• 摩尔折射率: 73.3403 cm^3
• 极化性: 28.923487 Å^3
• 极化表面积: 150.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 1.7413962
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -3.7337089
• LogD (pH = 7.4): -4.6351013

ALOGPS 2.1

• LOG S: -2.18
• 溶解度: 2.21e+00 g/l
• Log P: -1.38

详细说明

DrugBank - DB02038

Drug information: experimental

DrugBank - DB03579

Drug information: experimental

DrugBank - DB03787

Drug information: experimental