6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purin-2-amine

• ChemBase编号: 178506
• 分子式: C9H8N8O2S
• 平均质量: 292.27722
• 单一同位素质量: 292.04909254
• SMILES: c12c(nc(nc1Sc1n(cnc1[N+](=O)[O-])C)N)nc[nH]2
• Canonical SMILES: Nc1nc(Sc2n(C)cnc2[N+](=O)[O-])c2c(n1)nc[nH]2
• InChI: InChI=1S/C9H8N8O2S/c1-16-3-13-6(17(18)19)8(16)20-7-4-5(12-2-11-4)14-9(10)15-7/h2-3H,1H3,(H3,10,11,12,14,15)
• InChIKey: YFTWHEBLORWGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purin-2-amine
• IUPAC传统名: 6-[(3-methyl-5-nitroimidazol-4-yl)sulfanyl]-7H-purin-2-amine
• 别名: 6-[(1-Methyl-4-nitro-1H-imidazol-5-yl)thio]-9H-purin-2-amine; 6-[(1-Methyl-4-nitro-1H-imidazol-5-yl)thio]-1H-purin-2-amine; 2-Amino-6-[(1-methyl-4-nitroimidazol-5-yl)thio]purine; Aminoazathioprin; BW 57-323; Guaneran; ITG; NSC 38887; Tiamiprin; Tiamiprine; Thiamiprine

登记号

• CAS号: 5581-52-2
• PubChem SID: 164234416
• PubChem CID: 3379405

理论计算性质

• Acid pKa: 10.249925
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0228571
• LogD (pH = 7.4): 1.0224516
• Log P: 1.023004
• 摩尔折射率: 75.5926 cm^3
• 极化性: 26.620897 Å^3
• 极化表面积: 144.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T344120

An immunosuppressant. Antiarthritic.

参考文献

• Chalmers, A.H. et al.: Biochem. Pharmacol., 21, 2662 (1972)
• Krenitsky, T.A. et al.: J. Med. Chem., 32, 1471 (1972)