3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 3811
• 分子式: C10H12N4O5
• 平均质量: 268.22608
• 单一同位素质量: 268.0807695
• SMILES: OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)c1[nH]nc2c(=O)[nH]cnc12
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)c1[nH]nc2c1nc[nH]c2=O
• InChI: InChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8+,9-/m0/s1
• InChIKey: MTCJZZBQNCXKAP-IGPDFVGCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[4,3-d]pyrimidin-7-one
• 别名: Formycin B

登记号

• PubChem SID: 160967248; 46505632
• PubChem CID: 70789237; 46936919

理论计算性质

JChem

• Acid pKa: 6.7390666
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -3.517579
• LogD (pH = 7.4): -3.7497268
• Log P: -3.504969
• 摩尔折射率: 59.2466 cm^3
• 极化性: 24.261631 Å^3
• 极化表面积: 141.45 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: -1.6
• LOG S: -1.2
• 溶解度: 1.72e+01 g/l

详细说明

DrugBank - DB04198

Drug information: experimental