N-(9-((3aR,4R,6R,6aR)-6-((3-(2-chloroacetyl)ureido)methyl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-9H-purin-6-yl)benzamide | 949572-36-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: N-(9-((3aR,4R,6R,6aR)-6-((3-(2-chloroacetyl)ureido)methyl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-9H-purin-6-yl)benzamide
• CAS: 949572-36-5
• 化学式: C₂₃H₂₄ClN₇O₆
• 分子量: 529.94
• InChiKey: SPCMAZOTTSQVHI-TXRZWFJJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.56
• 重原子数：
  37.0
• 可旋转键数：
  6.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  158.59
• 氢给体数：
  3.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  N-(9-((3aR,4R,6R,6aR)-6-((3-(2-chloroacetyl)ureido)methyl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-9H-purin-6-yl)benzamide 在 sodium methylate 、 三氟乙酸 作用下， 以 甲醇 为溶剂， 反应 1.0h， 生成 5'-ureido-5'-deoxy-adenosine
  参考文献：
  名称：

  Design, synthesis, and molecular modeling studies of 5′-deoxy-5′-ureidoadenosine: 5′-ureido group as multiple hydrogen bonding donor in the active site of S-adenosylhomocysteine hydrolase

  摘要：

  5'-Deoxy-5'-ureidoadenosine was designed and synthesized as a potent inhibitor of S-adenosylhomocysteine hydrolase (SAH), in which 5'-ureido group acted as multiple hydrogen bonding donor in binding with active site residues of SAH in the molecular modeling study. (c) 2007 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2007.06.013
• 作为产物：
  描述：

  5'-azido-5'-deoxy-N⁶-benzoyl-2',3'-O-isopropylidene adenosine 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 28.0h， 生成 N-(9-((3aR,4R,6R,6aR)-6-((3-(2-chloroacetyl)ureido)methyl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-9H-purin-6-yl)benzamide
  参考文献：
  名称：

  Design, synthesis, and molecular modeling studies of 5′-deoxy-5′-ureidoadenosine: 5′-ureido group as multiple hydrogen bonding donor in the active site of S-adenosylhomocysteine hydrolase

  摘要：

  5'-Deoxy-5'-ureidoadenosine was designed and synthesized as a potent inhibitor of S-adenosylhomocysteine hydrolase (SAH), in which 5'-ureido group acted as multiple hydrogen bonding donor in binding with active site residues of SAH in the molecular modeling study. (c) 2007 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2007.06.013