6-[(2H3)methylsulfanyl]-7H-purine

• ChemBase编号: 173895
• 分子式: C6H6N4S
• 平均质量: 166.20364
• 单一同位素质量: 166.03131721
• SMILES: n1cnc2c(c1SC)[nH]cn2
• Canonical SMILES: CSc1ncnc2c1[nH]cn2
• InChI: InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
• InChIKey: UIJIQXGRFSPYQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(^2H₃)methylsulfanyl]-7H-purine
• IUPAC传统名: 6-[(^2H₃)methylsulfanyl]-7H-purine
• 别名: 6-(Methylthio)-9H-purine-d3; 6-(Methylthio)purine-d3; NSC 20105-d3; S-Methyl-6-mercaptopurine-d3; SQ 8343-d3; 6-Methylmercaptopurine-d3

登记号

• CAS号: 33312-93-5
• PubChem SID: 164229805
• PubChem CID: 71750429

理论计算性质

• Acid pKa: 8.977497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8029285
• LogD (pH = 7.4): 0.87238497
• Log P: 0.88367283
• 摩尔折射率: 46.278 cm^3
• 极化性: 17.11607 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 1
• 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: 218-220°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M320272

Metabolite of 6-Mercaptopurine, an immunosuppressive drug used to treat leukemia.

参考文献

• Chou, C., et al.: Biochem. Pharmacol., 75, 1601 (2008)
• Conejo-Garcia, A., et al.: Eur. J. Med. Chem., 43, 1742 (2008)
• Hawwa, A., et al.: Brit. J. Clin. Pharmacol., 66, 826 (2008)
• Askanase, A., et al.: J. Rheumatol., 36, 89 (2008)