6,7-dihydro-3H-purine-6-thione hydrate

• ChemBase编号: 172685
• 分子式: C5H6N4OS
• 平均质量: 170.19234
• 单一同位素质量: 170.02623183
• SMILES: O.n1c[nH]c2c(c1=S)[nH]cn2
• Canonical SMILES: S=c1nc[nH]c2c1[nH]cn2.O
• InChI: InChI=1S/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2
• InChIKey: WFFQYWAAEWLHJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dihydro-3H-purine-6-thione hydrate
• IUPAC传统名: mercaptopurine hydrate
• 别名: 3,7-Dihydro-purine-6-thione Monohydrate; 6-Mercaptopurine Monohydrate; 6,7-dihydro-3H-purine-6-thione hydrate

登记号

• CAS号: 6112-76-1
• MDL号: MFCD01103236
• PubChem SID: 164228595
• PubChem CID: 2724350

理论计算性质

• Acid pKa: 9.498907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.123388916
• LogD (pH = 7.4): -0.12538692
• Log P: -0.121789195
• 摩尔折射率: 43.6027 cm^3
• 极化性: 15.407385 Å^3
• 极化表面积: 53.07 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: Aqueous NaOH; Methanol
• 外观: Light Yellow Solid
• 熔点: 290-308°C; 300 - 302°C
• 疏水性(logP): -1.794

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - M225450

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

• Zeng, H., et al.: Biochem. Pharmacol., 68, 911 (2004)