9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

• ChemBase编号: 119637
• 分子式: C10H12N4O4
• 平均质量: 252.22668
• 单一同位素质量: 252.08585488
• SMILES: n1(c2c(nc1)c(=O)[nH]cn2)[C@@H]1O[C@@H](C(C1)O)CO
• Canonical SMILES: OC[C@H]1O[C@H](CC1O)n1cnc2c1nc[nH]c2=O
• InChI: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5?,6-,7-/m1/s1
• InChIKey: VGONTNSXDCQUGY-JXBXZBNISA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
• IUPAC传统名: 9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• 别名: 9-((2R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purin-6(9H)-one

登记号

• PubChem SID: 162107992
• PubChem CID: 16394618

理论计算性质

• Acid pKa: 8.934634
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5780466
• LogD (pH = 7.4): -1.5889554
• Log P: -1.5778999
• 摩尔折射率: 59.8211 cm^3
• 极化性: 22.45079 Å^3
• 极化表面积: 108.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true