4-amino-1H-pyrazolo[3,4-d]pyrimidine-6-thiol

• ChemBase编号: 75753
• 分子式: C5H5N5S
• 平均质量: 167.1917
• 单一同位素质量: 167.02656619
• SMILES: n1cc2c(nc(nc2N)S)[nH]1
• Canonical SMILES: Sc1nc(N)c2c(n1)[nH]nc2
• InChI: InChI=1S/C5H5N5S/c6-3-2-1-7-10-4(2)9-5(11)8-3/h1H,(H4,6,7,8,9,10,11)
• InChIKey: YJMNLDSYAAJOPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-1H-pyrazolo[3,4-d]pyrimidine-6-thiol
• IUPAC传统名: 4-amino-1H-pyrazolo[3,4-d]pyrimidine-6-thiol
• 别名: 4-氨基-6-巯基-1H-吡唑[3,4-d]嘧啶; 4-Amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione; 4-Amino-6-mercapto-1H-pyrazolo[3,4-d]pyrimidine; 4-Amino-1,5-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione; 4-Amino-1H-Pyrazolo[3,4-d]pyrimidine-6-thiol; NSC 7790; 4-Amino-6-mercaptopyrazolo[3,4-d]pyrimidine

登记号

• CAS号: 23771-52-0
• EC号: 245-872-5
• MDL号: MFCD00005690
• Beilstein号: 152193
• PubChem SID: 162040671
• PubChem CID: 1268262

理论计算性质

• Acid pKa: 8.792606
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2775539
• LogD (pH = 7.4): 0.26092792
• Log P: 0.27778417
• 摩尔折射率: 45.6597 cm^3
• 极化性: 16.4269 Å^3
• 极化表面积: 80.48 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: Soluble in DMSO (forms a clear yellow solution)
• 外观: Light Yellow Powder
• 熔点: >300°C; >300°C; >320°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Irritant
• TSCA收录: 否

产品相关信息

• 纯度: 94%

详细说明

Toronto Research Chemicals - A611900

Pyrazolo[3,4-d]pyrimidines have a close structural resemblance to the substrates for the enzyme xanthine oxidase, hypoxanthine (6-hydroxypurine) and xanthine (2,6-dihydroxypurine). These compounds are capable of binding to the enzyme and strongly inhibit

参考文献

• Massey, V., et al.: J. Biol. Chem., 245, 2837 (1970)
• Escribano, J., et al.: Biochem. J., 254, 829 (1988_,,,,,13) Van Hoorn, D; Eur J Pharmacol 2002, 451, 111,,14) Tamta, H; J Enzyme Inhibition Med Chem 2005, 20, 317