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

• ChemBase编号: 2497
• 分子式: C10H15N2O8P
• 平均质量: 322.208461
• 单一同位素质量: 322.05660208
• SMILES: Cc1ncc(COP(=O)(O)O)c(CNOCC(=O)O)c1O
• Canonical SMILES: OC(=O)CONCc1c(cnc(c1O)C)COP(=O)(O)O
• InChI: InChI=1S/C10H15N2O8P/c1-6-10(15)8(3-12-19-5-9(13)14)7(2-11-6)4-20-21(16,17)18/h2,12,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)
• InChIKey: QYKRUCBLHROXCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]oxy}acetic acid
• IUPAC传统名: {[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]oxy}acetic acid
• 别名: 4'-Deoxy-4'-Acetylyamino-Pyridoxal-5'-Phosphate

登记号

• PubChem SID: 160965947; 46507288
• PubChem CID: 447742

理论计算性质

JChem

• Acid pKa: 1.7100936
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -5.476935
• LogD (pH = 7.4): -7.795754
• Log P: -3.7153478
• 摩尔折射率: 79.46 cm^3
• 极化性: 27.188957 Å^3
• 极化表面积: 158.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.11
• LOG S: -2.23
• 溶解度: 1.91e+00 g/l

详细说明

DrugBank - DB02783

Drug information: experimental