| 1185904-53-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• CAS: 1185904-53-3
• 化学式: C₅₅H₅₆N₆O₁₁
• 分子量: 977.083
• InChiKey: UQFAPVRXWVLSKD-DNSCRJNJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.77
• 重原子数：
  72.0
• 可旋转键数：
  17.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  179.24
• 氢给体数：
  2.0
• 氢受体数：
  16.0

反应信息

• 作为反应物：
  描述：

  在 三乙基硅烷 、 三氟乙酸 、 air 、 palladium on activated charcoal 作用下， 以 二氯甲烷 、 甲醇 为溶剂， 以18%的产率得到(4E,6R,8R,9R,10S,13E)-8-(6-aminopurin-9-yl)-9-hydroxy-17-methoxy-7,11-dioxa-2-azatricyclo[14.3.1.06,10]icosa-1(19),4,13,16-tetraene-3,18,20-trione
  参考文献：
  名称：

  Design and synthesis of 3′,5′-ansa-adenosines as potential Hsp90 inhibitors

  摘要：

  3',5'-Ansa-adenosine derivatives, rationally designed as an Hsp90 inhibitor by extracting and fusing a natural product, geldanamycin, and a natural substrate, ATP, were efficiently synthesized by the ring-closing metathesis assisted by the 2,4-dimethoxybenzyl group. This simpler scaffold design provides a practical synthesis of a set of analogs and demonstrates synthetic innovation. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.06.094
• 作为产物：
  描述：

  (4E,6R,8R,9R,10R,13E)-9-[tert-butyl(dimethyl)silyl]oxy-2-[(2,4-dimethoxyphenyl)methyl]-17-methoxy-18,20-bis(methoxymethoxy)-8-[6-(tritylamino)purin-9-yl]-7,11-dioxa-2-azatricyclo[14.3.1.06,10]icosa-1(19),4,13,16(20),17-pentaen-3-one 在 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 以99%的产率得到
  参考文献：
  名称：

  Design and synthesis of 3′,5′-ansa-adenosines as potential Hsp90 inhibitors

  摘要：

  3',5'-Ansa-adenosine derivatives, rationally designed as an Hsp90 inhibitor by extracting and fusing a natural product, geldanamycin, and a natural substrate, ATP, were efficiently synthesized by the ring-closing metathesis assisted by the 2,4-dimethoxybenzyl group. This simpler scaffold design provides a practical synthesis of a set of analogs and demonstrates synthetic innovation. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.06.094