3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)-2H,3H-furo[2,3-d]pyrimidin-2-one

• ChemBase编号: 127506
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: CCCCCc1ccc(cc1)c1cc2cn(c(=O)nc2o1)[C@H]1C[C@@H]([C@H](O1)CO)O
• Canonical SMILES: CCCCCc1ccc(cc1)c1cc2c(o1)nc(=O)n(c2)[C@H]1C[C@@H]([C@H](O1)CO)O
• InChI: InChI=1S/C22H26N2O5/c1-2-3-4-5-14-6-8-15(9-7-14)18-10-16-12-24(22(27)23-21(16)29-18)20-11-17(26)19(13-25)28-20/h6-10,12,17,19-20,25-26H,2-5,11,13H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: MFGSDSRTGUVZQG-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)-2H,3H-furo[2,3-d]pyrimidin-2-one
• IUPAC传统名: 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one
• 别名: Cf1743; FV-100

登记号

• PubChem SID: 162221825
• PubChem CID: 493485
• 维基百科标题: FV-100

理论计算性质

• Acid pKa: 13.894901
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6314213
• LogD (pH = 7.4): 2.6314213
• Log P: 2.6314213
• 摩尔折射率: 107.9747 cm^3
• 极化性: 41.694138 Å^3
• 极化表面积: 91.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true