| 201594-32-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 201594-32-3
• 化学式: C₃₂H₂₈N₄O₉
• 分子量: 612.596
• InChiKey: FBGJPXCTTJLARS-ZWVUEHHQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.26
• 重原子数：
  45.0
• 可旋转键数：
  8.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  167.31
• 氢给体数：
  3.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  在 sodium methylate 作用下， 以 甲醇 为溶剂， 以52%的产率得到3-((2R,3R,4S,5R)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-8-hydroxy-4,6,7,8-tetrahydro-3H-imidazo[4,5-d][1,3]diazepin-5-one
  参考文献：
  名称：

  Irreversible, Tight-Binding Inhibition of Adenosine Deaminase by Coformycins: Inhibitor Structural Features That Contribute to the Mode of Enzyme Inhibition

  摘要：

  Coformycin analogues 1-6 were synthesized and biochemically screened against adenosine deaminase in order to assess the relative contributions of N-4, N-6, and the N-3 sugar moiety to the mane of enzyme inhibition. Our results indicate that N-4 plays a relatively greater role than N-6 in enzyme tight-binding, and that a benzyl group can substitute for the sugar moiety at N-3. The absence of a sugar or benzyl group at N-3, however, leads to lass of activity. The hydroxyl group at C-8, while crucial for activity, does not alone confer the tight-binding characteristics to coformycins.

  DOI：

  10.1080/07328319708006131
• 作为产物：
  描述：

  4,5,6,7-tetrahydro-1H,8H-imidazo[4,5-d][1,3]diazepine-5,8-dione 在 sodium tetrahydroborate 作用下， 以 甲醇 、 水 为溶剂， 生成
  参考文献：
  名称：

  Irreversible, Tight-Binding Inhibition of Adenosine Deaminase by Coformycins: Inhibitor Structural Features That Contribute to the Mode of Enzyme Inhibition

  摘要：

  Coformycin analogues 1-6 were synthesized and biochemically screened against adenosine deaminase in order to assess the relative contributions of N-4, N-6, and the N-3 sugar moiety to the mane of enzyme inhibition. Our results indicate that N-4 plays a relatively greater role than N-6 in enzyme tight-binding, and that a benzyl group can substitute for the sugar moiety at N-3. The absence of a sugar or benzyl group at N-3, however, leads to lass of activity. The hydroxyl group at C-8, while crucial for activity, does not alone confer the tight-binding characteristics to coformycins.

  DOI：

  10.1080/07328319708006131