{[(2S,3R,4S)-5-[6-(benzylamino)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 182394
• 分子式: C17H20N5O7P
• 平均质量: 437.343761
• 单一同位素质量: 437.11003464
• SMILES: n1(C2[C@H]([C@H]([C@@H](O2)COP(=O)(O)O)O)O)c2c(nc1)c(ncn2)NCc1ccccc1
• Canonical SMILES: O[C@H]1[C@@H](O)[C@@H](OC1n1cnc2c1ncnc2NCc1ccccc1)COP(=O)(O)O
• InChI: InChI=1S/C17H20N5O7P/c23-13-11(7-28-30(25,26)27)29-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,18,19,20)(H2,25,26,27)/t11-,13-,14-,17?/m0/s1
• InChIKey: DWVANBHPEPSMOV-JVCSGSNQSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4S)-5-[6-(benzylamino)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2S,3R,4S)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

登记号

• PubChem SID: 164238304
• PubChem CID: 16395434

理论计算性质

• Acid pKa: 1.2245986
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -2.7009335
• LogD (pH = 7.4): -3.7198882
• Log P: -3.1338775
• 摩尔折射率: 104.1745 cm^3
• 极化性: 40.292473 Å^3
• 极化表面积: 172.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds