(2S,3S,4R,5R)-5-{6-[(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-amino]-purin-9-yl}-3,4-dihydroxy-tetrahydro-furan-2-carboxylic acid ethylamide | 220628-04-6

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 嘌呤核苷
• 英文名称: (2S,3S,4R,5R)-5-{6-[(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-amino]-purin-9-yl}-3,4-dihydroxy-tetrahydro-furan-2-carboxylic acid ethylamide
• CAS: 220628-04-6
• 化学式: C₂₀H₂₆N₆O₄
• 分子量: 414.464
• InChiKey: UWZWUPGFJFBBCG-JSTMCQIMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.21
• 重原子数：
  30.0
• 可旋转键数：
  6.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  134.42
• 氢给体数：
  4.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  (2S,3S,4R,5R)-5-{6-[(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-amino]-purin-9-yl}-3,4-dihydroxy-tetrahydro-furan-2-carboxylic acid ethylamide 在 二甲基二环氧乙烷 作用下， 生成 (2S,3S,4R,5R)-3,4-Dihydroxy-5-{6-[(3-oxa-tricyclo[3.2.1.0^2,4]oct-6-ylmethyl)-amino]-purin-9-yl}-tetrahydro-furan-2-carboxylic acid ethylamide
  参考文献：
  名称：

  N6-(5,6-epoxynorbornyl)adenosine analogs as A1 adenosine agonists

  摘要：

  A range of related adenosines and 5'-N-ethylcarboxamidoadenosines bearing oxygenated substituents in the N-6 position have been synthesised and evaluated as A(1)-adenosine receptor ligands. Compound 9 emerged with potent affinity (EC50 = 1.1 nM). (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00668-4
• 作为产物：
  描述：

  6-chloro-6-deoxy-5'-ethylamino-2',3'-isopropylidene-5'-oxo-5'-deoxyinosine 在 盐酸 作用下， 生成 (2S,3S,4R,5R)-5-{6-[(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-amino]-purin-9-yl}-3,4-dihydroxy-tetrahydro-furan-2-carboxylic acid ethylamide
  参考文献：
  名称：

  N6-(5,6-epoxynorbornyl)adenosine analogs as A1 adenosine agonists

  摘要：

  A range of related adenosines and 5'-N-ethylcarboxamidoadenosines bearing oxygenated substituents in the N-6 position have been synthesised and evaluated as A(1)-adenosine receptor ligands. Compound 9 emerged with potent affinity (EC50 = 1.1 nM). (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00668-4