5-[6-(N-benzoylbenzamido)-9H-purin-9-yl]-4-(benzoyloxy)-2-(hydroxymethyl)oxolan-3-yl benzoate

• ChemBase编号: 184855
• 分子式: C38H29N5O8
• 平均质量: 683.66556
• 单一同位素质量: 683.20161291
• SMILES: n1(C2C(C(C(O2)CO)OC(=O)c2ccccc2)OC(=O)c2ccccc2)c2c(c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)ncn2)nc1
• Canonical SMILES: OCC1OC(C(C1OC(=O)c1ccccc1)OC(=O)c1ccccc1)n1cnc2c1ncnc2N(C(=O)c1ccccc1)C(=O)c1ccccc1
• InChI: InChI=1S/C38H29N5O8/c44-21-28-30(50-37(47)26-17-9-3-10-18-26)31(51-38(48)27-19-11-4-12-20-27)36(49-28)42-23-41-29-32(42)39-22-40-33(29)43(34(45)24-13-5-1-6-14-24)35(46)25-15-7-2-8-16-25/h1-20,22-23,28,30-31,36,44H,21H2
• InChIKey: GNYQOUZNLMTKQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-(N-benzoylbenzamido)-9H-purin-9-yl]-4-(benzoyloxy)-2-(hydroxymethyl)oxolan-3-yl benzoate
• IUPAC传统名: 5-[6-(N-benzoylbenzamido)purin-9-yl]-4-(benzoyloxy)-2-(hydroxymethyl)oxolan-3-yl benzoate

登记号

• PubChem SID: 164240765
• PubChem CID: 3807786

理论计算性质

• Acid pKa: 14.582799
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 6.3035545
• LogD (pH = 7.4): 6.3036184
• Log P: 6.3036194
• 摩尔折射率: 182.1283 cm^3
• 极化性: 70.4705 Å^3
• 极化表面积: 163.04 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds