1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 171952
• 分子式: C8H12N4O5
• 平均质量: 244.20468
• 单一同位素质量: 244.0807695
• SMILES: [C@H]1(C([C@@H](O[C@@H]1CO)n1ncnc1C(=O)N)O)O
• Canonical SMILES: OC[C@H]1O[C@H](C([C@H]1O)O)n1ncnc1C(=O)N
• InChI: InChI=1S/C8H12N4O5/c9-6(16)7-10-2-11-12(7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4+,5?,8-/m1/s1
• InChIKey: HAMRZKKGAOJPDG-PLQOEAATSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 2-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
• 别名: 1-β-D-Ribofuranosyl-1H-1,2,4-triazole-5-carboxamide; Ribavirin Impurity G; Iso Ribavirin (Ribavirin Impurity G)

登记号

• CAS号: 39030-43-8
• PubChem SID: 164227862
• PubChem CID: 46782001

理论计算性质

• Acid pKa: 11.754064
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.8408558
• LogD (pH = 7.4): -2.8408465
• Log P: -2.8408558
• 摩尔折射率: 64.3907 cm^3
• 极化性: 20.504242 Å^3
• 极化表面积: 143.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 58-60°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - I895000

Ribavirin impurity G. The N-isomer of Ribavirin.

参考文献

• Dea, P., et al.: Biochemistry, 13, 1862 (1974)