| 1202519-17-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• CAS: 1202519-17-2
• 化学式: C₄₂H₅₄N₈O₅
• 分子量: 750.941
• InChiKey: SCSBILMXRLPDRZ-OVVKOETRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.93
• 重原子数：
  55.0
• 可旋转键数：
  12.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  135.97
• 氢给体数：
  2.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  在 水 、 三氟乙酸 作用下， 以32%的产率得到(2S,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxy-N-[1-[4-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]ethyl]oxolane-2-carboxamide
  参考文献：
  名称：

  Design, synthesis and biological evaluation of a bivalent μ opiate and adenosine A1 receptor antagonist

  摘要：

  The cross talk between different membrane receptors is the source of increasing research. We designed and synthesized a new hetero-bivalent ligand that has antagonist properties on both A(1) adenosine and mu opiate receptors with a K-i of 0.8 +/- 0.05 and 0.7 +/- 0.03 mu M, respectively. This hybrid molecule increases cAMP production in cells that over express the mu receptor as well as those over expressing the A(1) adenosine receptor and reverses the antalgic effects of mu and A(1) adenosine receptor agonists in animals. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.09.112
• 作为产物：
  描述：

  (3AS,4S,6R,6AR)-6-(6-cyclopentylamino-purin-9-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxole-4-carboxylic acid 、 在 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 以77%的产率得到
  参考文献：
  名称：

  Design, synthesis and biological evaluation of a bivalent μ opiate and adenosine A1 receptor antagonist

  摘要：

  The cross talk between different membrane receptors is the source of increasing research. We designed and synthesized a new hetero-bivalent ligand that has antagonist properties on both A(1) adenosine and mu opiate receptors with a K-i of 0.8 +/- 0.05 and 0.7 +/- 0.03 mu M, respectively. This hybrid molecule increases cAMP production in cells that over express the mu receptor as well as those over expressing the A(1) adenosine receptor and reverses the antalgic effects of mu and A(1) adenosine receptor agonists in animals. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.09.112