{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methyl-1H-1,3-benzodiazol-1-yl)oxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 2532
• 分子式: C13H17N2O7P
• 平均质量: 344.257041
• 单一同位素质量: 344.07733752
• SMILES: Cc1ccc2n(cnc2c1)[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc2c1ccc(c2)C)COP(=O)(O)O
• InChI: InChI=1S/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12+,13+/m0/s1
• InChIKey: HGUDFQQPANTQEU-WUHRBBMRSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methyl-1H-1,3-benzodiazol-1-yl)oxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methyl-1,3-benzodiazol-1-yl)oxolan-2-yl]methoxyphosphonic acid
• 别名: Mono-[3,4-Dihydroxy-5-(5-Methyl-Benzoimidazol-1-Yl)-Tetrahydor-Furan-2-Ylmethyl] Ester

登记号

• PubChem SID: 46504685; 160965982
• PubChem CID: 46936501

理论计算性质

JChem

• Acid pKa: 1.2246932
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.1732612
• LogD (pH = 7.4): -3.4329436
• Log P: -1.9427658
• 摩尔折射率: 77.4789 cm^3
• 极化性: 31.863075 Å^3
• 极化表面积: 134.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.58
• LOG S: -2.28
• 溶解度: 1.82e+00 g/l

详细说明

DrugBank - DB02819

Drug information: experimental