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

• ChemBase编号: 175050
• 分子式: C10H12N4O4
• 平均质量: 252.22668
• 单一同位素质量: 252.08585488
• SMILES: n1cnc2c(c1)ncn2[C@H]1C([C@H]([C@H](O1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H](C([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-/m1/s1
• InChIKey: MRWXACSTFXYYMV-KIUGWDQWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,5R)-2-(hydroxymethyl)-5-(9H-purin-9-yl)oxolane-3,4-diol
• IUPAC传统名: (2R,3R,5R)-2-(hydroxymethyl)-5-(purin-9-yl)oxolane-3,4-diol
• 别名: Purine-9-β-D-ribofuranoside; 9-β-D-Ribofuranosyl-9H-purine; Ribosyl-isopurine; Purinosine; NSC 65423; Nebularine

登记号

• CAS号: 550-33-4
• PubChem SID: 164230960
• PubChem CID: 71750973

理论计算性质

• Acid pKa: 12.454004
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.8643277
• LogD (pH = 7.4): -1.8565989
• 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

分子性质

理化性质

• 溶解度: Ethanol; Methanol
• 外观: Beige Solid
• 熔点: 173-175°C

安全信息

• 保存条件: -20°C Freezer, Under inert atmosphere
• 保存注意事项: Hygroscopic

详细说明

Toronto Research Chemicals - N388500

Shown to have inhibitory effects against mouse Sarcoma 180 and mycobacteria.

参考文献

• Iwamura, H. and Hashizume, T.: J.O.C., 33, 5 1796 (1968)