4-[({[(2-{[(6-[(2,2-diphenylethyl)amino]-9-{(2R,3R,4S,5S)-5-[(ethylamino)carbonyl]-3,4-dihydroxytetrahydro-2-furanyl}-9H-purine-2-yl)carbonyl]amino}ethyl)amino]carbonyl}-amino)methyl]benzoic acid | 380221-93-2

• 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: 4-[({[(2-{[(6-[(2,2-diphenylethyl)amino]-9-{(2R,3R,4S,5S)-5-[(ethylamino)carbonyl]-3,4-dihydroxytetrahydro-2-furanyl}-9H-purine-2-yl)carbonyl]amino}ethyl)amino]carbonyl}-amino)methyl]benzoic acid
• 英文别名: 4-[({[(2-{[(6-[(2,2-diphenylethyl)amino]-9-{(2R,3R,4S,5S)-5-[(ethylamino)carbonyl]-3,4-dihydroxytetrahydro-2-furanyl}-9H-purin-2-yl)carbonyl]amino}ethyl)amino]carbonyl}-amino)methyl]benzoic acid；4-[({[(2-{[(6-[(2,2-diphenylethyl)amino]-9-{(2R,3R,4S,5S)-5-[(ethylamino)carbonyl]-3,4-dihydroxytetrahydro-2-furyl}-9H-purin-2-yl)carbonyl]amino}ethyl)amino]carbonyl}-amino)methyl]benzoic acid；4-[({[(2-{[(6-[(2,2-diphenylethyl)amino]-9-[(2R,3R,4S,5S)-5-[(ethylamino)carbonyl]-3,4-dihydroxytetrahydro-2-furanyl}-9H-purin-2-yl)carbonyl]amino}ethyl)amino]carbonyl]-amino)methyl]benzoic Acid；4-[[2-[[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carbonyl]amino]ethylcarbamoylamino]methyl]benzoic acid
• CAS: 380221-93-2
• 化学式: C₃₈H₄₁N₉O₈
• 分子量: 751.799
• InChiKey: SLASUOSJPVRJDB-BBJOTMRQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  55
• 可旋转键数：
  15
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  242
• 氢给体数：
  8
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  benzyl 4-[({[(2-{[(6-[(2,2-diphenylethyl)amino]-9-{(2R,3R,4S,5S)-5-[(ethylamino)carbonyl]-3,4-dihydroxytetrahydro-2-furanyl}-9H-purine-2-yl)carbonyl]amino}ethyl)amino]carbonyl}amino)methyl]benzoate 在 钯 Arbocel 作用下， 以 乙醇 为溶剂， 反应 28.0h， 以to afford the title compound as a white powder (26 mg)的产率得到4-[({[(2-{[(6-[(2,2-diphenylethyl)amino]-9-{(2R,3R,4S,5S)-5-[(ethylamino)carbonyl]-3,4-dihydroxytetrahydro-2-furanyl}-9H-purine-2-yl)carbonyl]amino}ethyl)amino]carbonyl}-amino)methyl]benzoic acid
  参考文献：
  名称：

  2-Aminocarbonyl-9H-purine derivatives

  摘要：

  本发明涉及以下式的化合物：及其药学上可接受的盐和溶剂，以及制备该化合物的中间体，包含该化合物的组合物的制备方法和用途。

  公开号：

  US20060122145A1

文献信息

• 2-aminocarbonyl-9H-purine derivatives
  申请人：Pfizer Inc

  公开号：US06753322B2

  公开（公告）日：2004-06-22

  The present invention relates to compounds of the formula: and pharmaceutically acceptable salts and solvates thereof, and to processes for the preparation of, intermediates used in the preparation of, compositions containing and the uses of, such compounds.

  本发明涉及以下公式的化合物：以及其药学上可接受的盐和溶剂合物，以及制备、制备中间体、含有和使用这些化合物的组合物的过程。
• SAR of a series of inhaled A2A agonists and comparison of inhaled pharmacokinetics in a preclinical model with clinical pharmacokinetic data
  作者：Simon J. Mantell、Peter T. Stephenson、Sandra M. Monaghan、Graham N. Maw、Michael A. Trevethick、Michael Yeadon、Don K. Walker、Matthew D. Selby、David V. Batchelor、Stuart Rozze、Helene Chavaroche、Arnaud Lemaitre、Karen N. Wright、Lynsey Whitlock、Emilio F. Stuart、Patricia A. Wright、Fiona Macintyre

  DOI：10.1016/j.bmcl.2009.05.027

  日期：2009.8

  COPD is a major cause of mortality in the western world. A(2A) agonists are postulated to reduce the lung inflammation that causes COPD. The cardiovascular effects of A(2A) agonists dictate that a compound needs to be delivered by inhalation to be therapeutically useful. The pharmacological and pharmacokinetic SAR of a series of inhaled A(2A) agonists is described leading through to human pharmacokinetic data for a clinical candidate. (C) 2009 Elsevier Ltd. All rights reserved.
• 2-AMINOCARBONYL-9H-PURINE DERIVATIVES
  申请人：Pfizer Limited

  公开号：EP1292604A1

  公开（公告）日：2003-03-19
• US6753322B2
  申请人：——

  公开号：US6753322B2

  公开（公告）日：2004-06-22
• US7094769B2
  申请人：——

  公开号：US7094769B2

  公开（公告）日：2006-08-22