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

• ChemBase编号: 4769
• 分子式: C14H18NO6P
• 平均质量: 327.269581
• 单一同位素质量: 327.08717393
• SMILES: OP(=O)(O)OC[C@@H]1[C@@H](O)C[C@@H](O1)n1c2cccc(C)c2cc1
• Canonical SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc2c1cccc2C
• InChI: InChI=1S/C14H18NO6P/c1-9-3-2-4-11-10(9)5-6-15(11)14-7-12(16)13(21-14)8-20-22(17,18)19/h2-6,12-14,16H,7-8H2,1H3,(H2,17,18,19)/t12-,13+,14+/m0/s1
• InChIKey: UXXYPWCUINVUHL-BFHYXJOUSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,5R)-3-hydroxy-5-(4-methyl-1H-indol-1-yl)oxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2R,3S,5R)-3-hydroxy-5-(4-methylindol-1-yl)oxolan-2-yl]methoxyphosphonic acid
• 别名: 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-4-METHYL-1H-INDOLE

登记号

• PubChem SID: 160968201; 99443587
• PubChem CID: 46937051

理论计算性质

JChem

• Acid pKa: 1.2319686
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.63793087
• LogD (pH = 7.4): -1.721605
• Log P: 1.8025501
• 摩尔折射率: 78.1442 cm^3
• 极化性: 32.015675 Å^3
• 极化表面积: 101.15 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: 0.69
• LOG S: -2.45
• 溶解度: 1.15e+00 g/l

详细说明

DrugBank - DB07116

Drug information: experimental