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

• ChemBase编号: 3319
• 分子式: C13H21N2O7P
• 平均质量: 348.288801
• 单一同位素质量: 348.10863765
• SMILES: CCC[C@H](NCc1c(O)c(C)ncc1COP(=O)(O)O)C(=O)O
• Canonical SMILES: CCC[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
• InChI: InChI=1S/C13H21N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1
• InChIKey: YYAMSLLSQINIQO-NSHDSACASA-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]pentanoic acid
• IUPAC传统名: (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid
• 别名: Vitamin B6 Complexed with 2-Amino-Pentanoic Acid

登记号

• PubChem SID: 46508757; 160966760
• PubChem CID: 444861

理论计算性质

JChem

• Acid pKa: 1.1425531
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -4.467039
• LogD (pH = 7.4): -5.247512
• Log P: -3.1786633
• 摩尔折射率: 81.1138 cm^3
• 极化性: 31.836838 Å^3
• 极化表面积: 149.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.07
• LOG S: -2.54
• 溶解度: 1.00e+00 g/l

详细说明

DrugBank - DB03662

Drug information: experimental