sodium (2,8-dihydroxy-9H-purin-6-yl)sulfanide

• ChemBase编号: 178589
• 分子式: C5H3N4NaO2S
• 平均质量: 206.15769
• 单一同位素质量: 205.98744064
• SMILES: n1c(nc2c(c1[S-])nc([nH]2)O)O.[Na+]
• Canonical SMILES: Oc1nc([S-])c2c(n1)[nH]c(n2)O.[Na+]
• InChI: InChI=1S/C5H4N4O2S.Na/c10-4-6-1-2(7-4)8-5(11)9-3(1)12;/h(H4,6,7,8,9,10,11,12);/q;+1/p-1
• InChIKey: FBZDNRGBUFLQEP-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2,8-dihydroxy-9H-purin-6-yl)sulfanide
• IUPAC传统名: sodium (2,8-dihydroxy-9H-purin-6-yl)sulfanide
• 别名: 7,9-Dihydro-6-thioxo-1H-purine-2,8(3H,6H)-dione Sodium Salt Dihydrate; 6-Thio-uric Acid Sodium Dihydrate; 2,8-Dihydroxy-6-mercaptopurine Sodium Dihydrate; 6-Thiouric Acid Sodium Dihydrate; NSC 46380; Thiouric Acid Sodium Salt Dihydrate

登记号

• PubChem SID: 164234499
• PubChem CID: 71434347

理论计算性质

• Acid pKa: 6.99451
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.133857
• LogD (pH = 7.4): 0.6340686
• Log P: 1.1470258
• 摩尔折射率: 40.4521 cm^3
• 极化性: 16.856514 Å^3
• 极化表面积: 94.92 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: DMSO; Water
• 外观: Beige to Brown Solid
• 熔点: >300°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T375500

A metabolite of Azathioprine.

参考文献

• van Scoik, K., et al.: Drug Metab. Rev., 16, 157 (1985)
• Lennard, L., et al.: Clin. Pharmacol. Ther., 46, 149 (1985)
• Knoester, P., et al.: Anticancer Res., 13, 1795 (1985)
• Rashidi, M., et al.: Drug Metab. Dispos., 25, 805 (1985)
• Rowland, K., et al.: Xe