N-{9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-6,9-dihydro-1H-purin-2-yl}-2-methylpropanamide

• ChemBase编号: 189911
• 分子式: C14H19N5O5
• 平均质量: 337.33116
• 单一同位素质量: 337.13861873
• SMILES: c12n([C@@H]3O[C@@H](C(C3)O)CO)cnc1c(=O)[nH]c(n2)NC(=O)C(C)C
• Canonical SMILES: OC[C@H]1O[C@H](CC1O)n1cnc2c1nc(NC(=O)C(C)C)[nH]c2=O
• InChI: InChI=1S/C14H19N5O5/c1-6(2)12(22)17-14-16-11-10(13(23)18-14)15-5-19(11)9-3-7(21)8(4-20)24-9/h5-9,20-21H,3-4H2,1-2H3,(H2,16,17,18,22,23)/t7?,8-,9-/m1/s1
• InChIKey: SIDXEQFMTMICKG-CFCGPWAMSA-N

名称和登记号

名称

• IUPAC标准名: N-{9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-6,9-dihydro-1H-purin-2-yl}-2-methylpropanamide
• IUPAC传统名: N-{9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl}-2-methylpropanamide

登记号

• PubChem SID: 164245821
• PubChem CID: 2817737

理论计算性质

• Acid pKa: 9.027746
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.6307341
• LogD (pH = 7.4): -0.639566
• Log P: -0.63061637
• 摩尔折射率: 81.7556 cm^3
• 极化性: 31.034784 Å^3
• 极化表面积: 138.07 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