1,9-dibenzylhypoxanthine | 4473-26-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 1,9-dibenzylhypoxanthine
• 英文别名: 1,9-dibenzyl-1,9-dihydro-purin-6-one；N¹,N⁹-Dibenzyl-hypoxanthin；1,9-Dibenzyl-6-oxo-1,6-dihydro-purin；1,9-Dibenzyl-6-oxo-purine；1,9-Dibenzyl-hypoxanthin；1,9-Dibenzyl-1,9-dihydro-6h-purin-6-one；1,9-dibenzylpurin-6-one
• CAS: 4473-26-1
• 化学式: C₁₉H₁₆N₄O
• 分子量: 316.362
• InChiKey: HEPGQOLUAHZZSN-UHFFFAOYSA-N

物化性质

• 熔点：
  208 °C(Solv: ethanol (64-17-5))
• 沸点：
  572.4±52.0 °C(Predicted)
• 密度：
  1.25±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  50.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  1,9-dibenzylhypoxanthine 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 氯仿 为溶剂， 生成 1,9-dibenzyl-6,9-dihydro-6-oxo-8-bromopurine
  参考文献：
  名称：

  Biologically-Validated HIV Integrase Inhibitors with Nucleobase Scaffolds: Structure, Synthesis, Chemical Biology, Molecular Modeling, and Antiviral Activity

  摘要：

  Integrase, an enzyme of the pol gene of HIV, is a significant viral target for the discovery of anti-HIVagents. In this presentation, we report on the continuation of our work on the discovery of diketo acids, constructed on nucleobase scaffolds, that are inhibitors of HIV integrase. An example Of our synthetic approach to inhibitors with purine nucleobase scaffolds is given. Comparison is made between integrase inhibition data arising from compounds with pyrimidine versus purine nucleobase scaffold. Antiviral results are cited.

  DOI：

  10.1080/15257770701490563
• 作为产物：
  描述：

  溴甲苯 、 次黄嘌呤 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 1,9-dibenzylhypoxanthine
  参考文献：
  名称：

  Biologically-Validated HIV Integrase Inhibitors with Nucleobase Scaffolds: Structure, Synthesis, Chemical Biology, Molecular Modeling, and Antiviral Activity

  摘要：

  Integrase, an enzyme of the pol gene of HIV, is a significant viral target for the discovery of anti-HIVagents. In this presentation, we report on the continuation of our work on the discovery of diketo acids, constructed on nucleobase scaffolds, that are inhibitors of HIV integrase. An example Of our synthetic approach to inhibitors with purine nucleobase scaffolds is given. Comparison is made between integrase inhibition data arising from compounds with pyrimidine versus purine nucleobase scaffold. Antiviral results are cited.

  DOI：

  10.1080/15257770701490563

文献信息

• [EN] SYNTHESIS AND MANUFACTURE OF PENTOSTATIN AND ITS PRECURSORS, ANALOGS AND DERIVATIVES<br/>[FR] SYNTHESE ET PRODUCTION DE PENTOSTATINE, PRECURSEURS, ANALOGUES ET DERIVES DE CETTE DERNIERE
  申请人：SUPERGEN INC

  公开号：WO2005027838A3

  公开（公告）日：2005-06-30
• Biologically-Validated HIV Integrase Inhibitors with Nucleobase Scaffolds: Structure, Synthesis, Chemical Biology, Molecular Modeling, and Antiviral Activity
  作者：Vasu Nair、Vinod Uchil、Guochen Chi、Iwona Dams、Arthur Cox、Byung Seo

  DOI：10.1080/15257770701490563

  日期：2007.11.26

  Integrase, an enzyme of the pol gene of HIV, is a significant viral target for the discovery of anti-HIVagents. In this presentation, we report on the continuation of our work on the discovery of diketo acids, constructed on nucleobase scaffolds, that are inhibitors of HIV integrase. An example Of our synthetic approach to inhibitors with purine nucleobase scaffolds is given. Comparison is made between integrase inhibition data arising from compounds with pyrimidine versus purine nucleobase scaffold. Antiviral results are cited.