(2R,5R)-2-[6-hydroxy-8-(3-phenylpyrrolidin-1-yl)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 180640
• 分子式: C20H23N5O5
• 平均质量: 413.42712
• 单一同位素质量: 413.16991886
• SMILES: n1(c(nc2c1ncnc2O)N1CC(CC1)c1ccccc1)[C@H]1C(C([C@H](O1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H](C(C1O)O)n1c(nc2c1ncnc2O)N1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H23N5O5/c26-9-13-15(27)16(28)19(30-13)25-17-14(18(29)22-10-21-17)23-20(25)24-7-6-12(8-24)11-4-2-1-3-5-11/h1-5,10,12-13,15-16,19,26-28H,6-9H2,(H,21,22,29)/t12?,13-,15?,16?,19-/m1/s1
• InChIKey: BQDSOBROADHSRZ-YHVDPHMJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5R)-2-[6-hydroxy-8-(3-phenylpyrrolidin-1-yl)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: (2R,5R)-2-[6-hydroxy-8-(3-phenylpyrrolidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

登记号

• PubChem SID: 164236550
• PubChem CID: 16395023

理论计算性质

• Acid pKa: 11.585751
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 1.1312636
• LogD (pH = 7.4): 1.1312369
• Log P: 1.1312649
• 摩尔折射率: 106.4856 cm^3
• 极化性: 41.215275 Å^3
• 极化表面积: 136.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds