(8R)-8-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-7-oxononanoic acid

• ChemBase编号: 2859
• 分子式: C17H27N2O8P
• 平均质量: 418.378641
• 单一同位素质量: 418.15050246
• SMILES: C[C@@H](NCc1c(O)c(C)ncc1COP(=O)(O)O)C(=O)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCC(=O)[C@H](NCc1c(cnc(c1O)C)COP(=O)(O)O)C
• InChI: InChI=1S/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/t11-/m1/s1
• InChIKey: YXEXNGWPUWJMIT-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (8R)-8-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-7-oxononanoic acid
• IUPAC传统名: (8R)-8-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-7-oxononanoic acid
• 别名: N-Pyridoxyl-7-Keto-8-Aminopelargonic Acid-5'-Monophosphate

登记号

• PubChem SID: 46506097; 160966306
• PubChem CID: 46936588

理论计算性质

JChem

• Acid pKa: 1.7373397
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -1.7297488
• LogD (pH = 7.4): -4.2687
• Log P: -0.7541523
• 摩尔折射率: 100.2362 cm^3
• 极化性: 39.259502 Å^3
• 极化表面积: 166.28 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.01
• LOG S: -3.24
• 溶解度: 2.39e-01 g/l

详细说明

DrugBank - DB03160

Drug information: experimental