{[(2R,3S,5R)-3-hydroxy-5-(5-nitro-1H-indol-1-yl)oxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 5869
• 分子式: C13H15N2O8P
• 平均质量: 358.240561
• 单一同位素质量: 358.05660208
• SMILES: OP(=O)(OC[C@H]1O[C@@H](n2c3c(cc([N+](=O)[O-])cc3)cc2)C[C@@H]1O)O
• Canonical SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C13H15N2O8P/c16-11-6-13(23-12(11)7-22-24(19,20)21)14-4-3-8-5-9(15(17)18)1-2-10(8)14/h1-5,11-13,16H,6-7H2,(H2,19,20,21)/t11-,12+,13+/m0/s1
• InChIKey: FQCJFJRLZCIFHB-YNEHKIRRSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,5R)-3-hydroxy-5-(5-nitro-1H-indol-1-yl)oxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2R,3S,5R)-3-hydroxy-5-(5-nitroindol-1-yl)oxolan-2-yl]methoxyphosphonic acid
• 别名: 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-5-NITRO-1H-INDOLE

登记号

• PubChem SID: 160969296; 99444716
• PubChem CID: 46937135

理论计算性质

JChem

• Acid pKa: 1.2319686
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.2113681
• LogD (pH = 7.4): -2.2950423
• Log P: 1.2291129
• 摩尔折射率: 80.4277 cm^3
• 极化性: 32.289112 Å^3
• 极化表面积: 146.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.41
• LOG S: -2.54
• 溶解度: 1.04e+00 g/l

详细说明

DrugBank - DB08245

Drug information: experimental