(2S,3R,4R,5R)-2-(hydroxymethyl)-5-(9H-purin-9-yl)oxolane-3,4-diol

• ChemBase编号: 4022
• 分子式: C10H12N4O4
• 平均质量: 252.22668
• 单一同位素质量: 252.08585488
• SMILES: OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2
• InChI: InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8+,10+/m0/s1
• InChIKey: MRWXACSTFXYYMV-QHOPCYEYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5R)-2-(hydroxymethyl)-5-(9H-purin-9-yl)oxolane-3,4-diol
• IUPAC传统名: (2S,3R,4R,5R)-2-(hydroxymethyl)-5-(purin-9-yl)oxolane-3,4-diol
• 别名: Purine Riboside

登记号

• CAS号: 550-33-4
• PubChem SID: 46507074; 160967457
• PubChem CID: 676112; 46936979

理论计算性质

JChem

• Acid pKa: 12.454004
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.8690865
• LogD (pH = 7.4): -1.8566604
• Log P: -1.8564955
• 摩尔折射率: 58.1817 cm^3
• 极化性: 23.381533 Å^3
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.03
• LOG S: -1.46
• 溶解度: 1.00e+01 g/l

详细说明

DrugBank - DB04440

Drug information: experimental