N-Benzoyl-N-[9-((3aR,4R,6R,6aR)-2,2-dimethyl-6-phenethyl-tetrahydro-furo[3,4-d][1,3]dioxol-4-yl)-9H-purin-6-yl]-benzamide | 859731-93-4

• 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: N-Benzoyl-N-[9-((3aR,4R,6R,6aR)-2,2-dimethyl-6-phenethyl-tetrahydro-furo[3,4-d][1,3]dioxol-4-yl)-9H-purin-6-yl]-benzamide
• CAS: 859731-93-4
• 化学式: C₃₄H₃₁N₅O₅
• 分子量: 589.651
• InChiKey: QCKJEBZBTOEISW-IXXGIDSLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.36
• 重原子数：
  44.0
• 可旋转键数：
  7.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  108.67
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  N-Benzoyl-N-[9-((3aR,4R,6R,6aR)-2,2-dimethyl-6-phenethyl-tetrahydro-furo[3,4-d][1,3]dioxol-4-yl)-9H-purin-6-yl]-benzamide 在 甲基肼 作用下， 以 乙醇 为溶剂， 反应 12.0h， 以88%的产率得到9-((3aR,4R,6R,6aR)-2,2-Dimethyl-6-phenethyl-tetrahydro-furo[3,4-d][1,3]dioxol-4-yl)-9H-purin-6-ylamine
  参考文献：
  名称：

  Design, synthesis, and biological evaluation of novel human 5′-deoxy-5′-methylthioadenosine phosphorylase (MTAP) substrates

  摘要：

  The structure-based design, chemical synthesis, and biological evaluation of novel MTAP substrates are described. These compounds incorporate various C5'-moieties and are shown to have different k(cat)/K values compared with the natural MTAP substrate (MTA). (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.03.107
• 作为产物：
  描述：

  苄基三苯基氯化膦 在 palladium on activated charcoal 氢气 、 sodium hexamethyldisilazane 作用下， 以 四氢呋喃 、 乙酸乙酯 为溶剂， 反应 7.0h， 生成 N-Benzoyl-N-[9-((3aR,4R,6R,6aR)-2,2-dimethyl-6-phenethyl-tetrahydro-furo[3,4-d][1,3]dioxol-4-yl)-9H-purin-6-yl]-benzamide
  参考文献：
  名称：

  Design, synthesis, and biological evaluation of novel human 5′-deoxy-5′-methylthioadenosine phosphorylase (MTAP) substrates

  摘要：

  The structure-based design, chemical synthesis, and biological evaluation of novel MTAP substrates are described. These compounds incorporate various C5'-moieties and are shown to have different k(cat)/K values compared with the natural MTAP substrate (MTA). (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.03.107