(2R,3R,4R,5S)-2-(5-amino-1H-imidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 4136
• 分子式: C8H13N3O4
• 平均质量: 215.20652
• 单一同位素质量: 215.09060591
• SMILES: Nc1cncn1[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)n1cncc1N
• InChI: InChI=1S/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2/t4-,6-,7+,8+/m0/s1
• InChIKey: NKYAAYKKNSYIIW-ZAKLUEHWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5S)-2-(5-amino-1H-imidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: (2R,3R,4R,5S)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• 别名: 5-Aminoimidazole Ribonucleoside

登记号

• PubChem SID: 160967568; 46509066
• PubChem CID: 46937012

理论计算性质

JChem

• Acid pKa: 12.454637
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.0302174
• LogD (pH = 7.4): -2.8085756
• Log P: -2.4448104
• 摩尔折射率: 49.5628 cm^3
• 极化性: 19.498587 Å^3
• 极化表面积: 113.76 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: -1.5
• LOG S: -0.85
• 溶解度: 3.07e+01 g/l

详细说明

DrugBank - DB04568

Drug information: experimental