(3aR,4R,6S,6aS)-4-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide | 167297-07-6

• 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: (3aR,4R,6S,6aS)-4-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
• CAS: 167297-07-6
• 化学式: C₃₆H₄₆N₈O₄
• 分子量: 654.812
• InChiKey: DPVKBVRVZNUBKX-YQQRZDPSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  48
• 可旋转键数：
  12
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  128
• 氢给体数：
  3
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  三氟乙酸 、 (3aR,4R,6S,6aS)-4-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide 以 水 为溶剂， 生成 (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;2,2,2-trifluoroacetic acid
  参考文献：
  名称：

  The discovery and synthesis of highly potent, A 2a receptor agonists

  摘要：

  A series of N6,2-disubstituted adenosine analogues have been synthesized and their functional activity measured against A(2a) and A(1) receptors. Examples of compounds with both a lipophilic N6-substituent and amino-functionalized 2-position were highly active at the A(2a) receptor on the human neutrophil. (C) 2000 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00017-2
• 作为产物：
  描述：

  1-乙酰基-三-苄氧基-罗伯糖 在 氢氧化钾 、 potassium permanganate 、 氯化亚砜 、 potassium carbonate 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 甲醇 、 二氯甲烷 、 二甲基亚砜 、 异丙醇 、 丙酮 为溶剂， 生成 (3aR,4R,6S,6aS)-4-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
  参考文献：
  名称：

  The discovery and synthesis of highly potent, A 2a receptor agonists

  摘要：

  A series of N6,2-disubstituted adenosine analogues have been synthesized and their functional activity measured against A(2a) and A(1) receptors. Examples of compounds with both a lipophilic N6-substituent and amino-functionalized 2-position were highly active at the A(2a) receptor on the human neutrophil. (C) 2000 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00017-2

文献信息

• 2,6-DIAMINOPURINE DERIVATIVES
  申请人：GLAXO GROUP LIMITED

  公开号：EP0680488B1

  公开（公告）日：1998-04-08