(4,8-13C2,7-15N)-9H-purine-6-thiol

• ChemBase编号: 172686
• 分子式: C5H4N4S
• 平均质量: 155.15577857
• 单一同位素质量: 155.01941172
• SMILES: n1cn[13c]2c(c1S)[15n][13cH][nH]2
• Canonical SMILES: Sc1ncn[13c]2c1[15n][13cH][nH]2
• InChI: InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/i1+1,4+1,6+1
• InChIKey: GLVAUDGFNGKCSF-JDKPDMQJSA-N

名称和登记号

名称

• IUPAC标准名: (4,8-^1^3C₂,7-^1^5N)-9H-purine-6-thiol
• IUPAC传统名: (4,8-^1^3C₂,7-^1^5N)-9H-purine-6-thiol
• 别名: 1,9-Dihydro-6H-purine-13C2,15N-6-thione; 6-Mercaptopurine-13C2,15N (major)

登记号

• PubChem SID: 164228596
• PubChem CID: 45039032

理论计算性质

• Acid pKa: 7.388186
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.38574317
• LogD (pH = 7.4): 0.100449905
• Log P: 0.3911204
• 摩尔折射率: 39.9087 cm^3
• 极化性: 15.278724 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Methanol
• 外观: Yellow-Green Solid
• 熔点: >290°C (dec.)

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - M225452

An immunosuppressive drug used to treat leukemia. It is also used for pediatric non-Hodgkin’s lymphoma, polycythemia vera, and psoriatic arthritis.

参考文献

• Naguib, F., et al.: Biochem. Pharmacol., 50, 1685 (1995)
• Zeng, H., et al.: Biochem. Pharmacol., 68, 911 (2004).