1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one sodium

• ChemBase编号: 72770
• 分子式: C5H4N4NaO
• 平均质量: 159.10123
• 单一同位素质量: 159.02828005
• SMILES: c1nc2c(c(=O)[nH]1)cn[nH]2.[Na]
• Canonical SMILES: O=c1[nH]cnc2c1cn[nH]2.[Na]
• InChI: InChI=1S/C5H4N4O.Na/c10-5-3-1-8-9-4(3)6-2-7-5;/h1-2H,(H2,6,7,8,9,10)
• InChIKey: AZJYSALMGIGGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one sodium
• IUPAC传统名: zyloprim sodium
• 别名: Lopurin; Zyloprim; Aloprim; Allopurinol sodium

登记号

• CAS号: 17795-21-0
• PubChem SID: 162037691
• PubChem CID: 56971650

理论计算性质

• Acid pKa: 8.871503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.88196087
• LogD (pH = 7.4): -0.89559996
• Log P: -0.8817832
• 摩尔折射率: 35.8401 cm^3
• 极化性: 11.920649 Å^3
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C

产品相关信息

• 成盐信息: Sodium Salt

详细说明

Selleck Chemicals - S1631

Research Area: Neurological Disease
Biological Activity:
Allopurinol Sodium(Aloprim) is a xanthine oxidase inhibitor with an IC50 of 7.82±0.12 µM. It is a structural isomer of hypoxanthine. It inhibits conversion of xanthine to uric acid and increases reutilization of hypoxanthine and xanthine for nucleic acid synthesis, thereby decreasing uric acid levels in both serum and urine. [1]

参考文献

• http://en.wikipedia.org/wiki/Allopurinol