9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylpyrrolidin-1-yl)-6,9-dihydro-1H-purin-6-one

• ChemBase编号: 184724
• 分子式: C20H23N5O5
• 平均质量: 413.42712
• 单一同位素质量: 413.16991886
• SMILES: n1(c(nc2c1nc[nH]c2=O)N1CC(CC1)c1ccccc1)C1[C@H]([C@H]([C@@H](O1)CO)O)O
• Canonical SMILES: OC[C@@H]1OC([C@H]([C@H]1O)O)n1c(nc2c1nc[nH]c2=O)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?/m0/s1
• InChIKey: BQDSOBROADHSRZ-LUUQFKISSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylpyrrolidin-1-yl)-6,9-dihydro-1H-purin-6-one
• IUPAC传统名: 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylpyrrolidin-1-yl)-1H-purin-6-one

登记号

• PubChem SID: 164240634
• PubChem CID: 16396069

理论计算性质

• Acid pKa: 8.938757
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.21818346
• LogD (pH = 7.4): 0.20737705
• Log P: 0.21833009
• 摩尔折射率: 107.3413 cm^3
• 极化性: 40.262913 Å^3
• 极化表面积: 132.44 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: Derivatives & analogs of Natural Compounds