6-氯-7-甲基-2-(1-甲基-4-硝基咪唑-5-基硫代)嘌呤 | 1198405-96-7

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 中文名称: 6-氯-7-甲基-2-(1-甲基-4-硝基咪唑-5-基硫代)嘌呤
• 英文名称: 6-chloro-7-methyl-2-(1-methyl-4-nitroimidazol-5-ylthio)purine
• 英文别名: 6-Chloro-7-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine；6-chloro-7-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine
• CAS: 1198405-96-7
• 化学式: C₁₀H₈ClN₇O₂S
• 分子量: 325.738
• InChiKey: QIIHQKFOZBMQLD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  133
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  6-氯-7-甲基-2-(1-甲基-4-硝基咪唑-5-基硫代)嘌呤 在 硫脲 作用下， 以 乙醇 为溶剂， 反应 1.5h， 以96%的产率得到7-methyl-6-thioxo-1,6-dihydro-2-(1-methyl-4-nitroimidazol-5-ylthio)purine
  参考文献：
  名称：

  Synthesis of Isomeric Analogs of Azathioprine

  摘要：

  The effective synthesis of isomeric analogs of azathioprine 6-substituted derivatives of 7-methyl-2-(1-methyl-4-nitroimidazol-5-ylthio)purines (2), (4) and (6-8) has been worked Out using different reactivity of the imidazolylthio groups in 7-methyl-2,6-di(1-methyl-4-nitroimidazol-5-ylthio)purine (1) towards selected reagents. X-Ray analysis of compound (1) showed an unusual conformation of the imidazolylthio groups.

  DOI：

  10.3987/com-09-11742
• 作为产物：
  描述：

  6-ethoxy-7-methyl-2-(1-methyl-4-nitroimidazolyl-5-ylthio)purine 在 二氯磷酸苯酯 作用下， 反应 4.0h， 以76%的产率得到6-氯-7-甲基-2-(1-甲基-4-硝基咪唑-5-基硫代)嘌呤
  参考文献：
  名称：

  Synthesis of Isomeric Analogs of Azathioprine

  摘要：

  The effective synthesis of isomeric analogs of azathioprine 6-substituted derivatives of 7-methyl-2-(1-methyl-4-nitroimidazol-5-ylthio)purines (2), (4) and (6-8) has been worked Out using different reactivity of the imidazolylthio groups in 7-methyl-2,6-di(1-methyl-4-nitroimidazol-5-ylthio)purine (1) towards selected reagents. X-Ray analysis of compound (1) showed an unusual conformation of the imidazolylthio groups.

  DOI：

  10.3987/com-09-11742

文献信息

• Synthesis of Isomeric Analogs of Azathioprine
  作者：Alicja Kowalska、Krystian Pluta、Kinga Suwińska

  DOI：10.3987/com-09-11742

  日期：——

  The effective synthesis of isomeric analogs of azathioprine 6-substituted derivatives of 7-methyl-2-(1-methyl-4-nitroimidazol-5-ylthio)purines (2), (4) and (6-8) has been worked Out using different reactivity of the imidazolylthio groups in 7-methyl-2,6-di(1-methyl-4-nitroimidazol-5-ylthio)purine (1) towards selected reagents. X-Ray analysis of compound (1) showed an unusual conformation of the imidazolylthio groups.