S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-cyclobutylethanethioate | 157893-61-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-cyclobutylethanethioate
• CAS: 157893-61-3
• 化学式: C₂₇H₄₄N₇O₁₇P₃S
• 分子量: 863.67
• InChiKey: RMIJFRPSKFBYLT-HDRQGHTBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -4.1
• 重原子数：
  55
• 可旋转键数：
  22
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  389
• 氢给体数：
  9
• 氢受体数：
  22

反应信息

• 作为反应物：
  描述：

  S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-cyclobutylethanethioate 生成
  参考文献：
  名称：

  Cyclobutaneacetyl-CoA: A Janus-Faced Substrate for Acyl-CoA Dehydrogenases

  摘要：

  DOI：

  10.1021/ja00098a068
• 作为产物：
  描述：

  环丁基乙醛 在 chromium(VI) oxide 、 硫酸 作用下， 以 四氢呋喃 、 水 为溶剂， 生成 S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-cyclobutylethanethioate
  参考文献：
  名称：

  Cyclobutaneacetyl-CoA: A Janus-Faced Substrate for Acyl-CoA Dehydrogenases

  摘要：

  DOI：

  10.1021/ja00098a068

文献信息

• Acyl-CoA dehydrogenase allenic inhibitors
  申请人：——

  公开号：US20040039032A1

  公开（公告）日：2004-02-26

  Compounds of formula I 1 wherein A is R 3 , OR 3 , SR 3 , and NR 3 R 4 ; and R 1 , R 2 , R 3 and R 4 are as defined. The compounds of the invention are reversible inhibitors of acyl-CoA dehydrogenase, and are useful in treating disorders such as diabetes, heart diseases (including angina and congestive heart failure), and peripheral vascular disease in patients suffering from these diseases or conditions resulting thereof.
• US7045547B2
  申请人：——

  公开号：US7045547B2

  公开（公告）日：2006-05-16
• Cyclobutaneacetyl-CoA: A Janus-Faced Substrate for Acyl-CoA Dehydrogenases
  作者：Injae Shin、Ding Li、Donald F. Becker、Marian T. Stankovich、Hung-wen Liu

  DOI：10.1021/ja00098a068

  日期：1994.9