(2S,3R,4R,5S)-2-(hydroxymethyl)-5-[7-(methylamino)pyrazolo[4,3-d]pyrimidin-3-yl]oxolane-3,4-diol

• ChemBase编号: 1829
• 分子式: C11H15N5O4
• 平均质量: 281.2679
• 单一同位素质量: 281.11240399
• SMILES: CNc1ncnc2c([nH]nc12)[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)c1[nH]nc2c1ncnc2NC
• InChI: InChI=1S/C11H15N5O4/c1-12-11-7-5(13-3-14-11)6(15-16-7)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H,15,16)(H,12,13,14)/t4-,8-,9+,10-/m0/s1
• InChIKey: JRRNRCMIBCSOIH-CPXCQARFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5S)-2-(hydroxymethyl)-5-[7-(methylamino)pyrazolo[4,3-d]pyrimidin-3-yl]oxolane-3,4-diol
• IUPAC传统名: @N7-methyl-formycin A
• 别名: N7-Methyl-Formycin A

登记号

• PubChem SID: 160965284; 46508364
• PubChem CID: 46936295

理论计算性质

JChem

• Acid pKa: 12.575447
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -2.5415027
• LogD (pH = 7.4): -2.541496
• Log P: -2.541493
• 摩尔折射率: 69.0079 cm^3
• 极化性: 26.690424 Å^3
• 极化表面积: 133.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.97
• LOG S: -1.66
• 溶解度: 6.09e+00 g/l

详细说明

DrugBank - DB02066

Drug information: experimental