trimethylene-N6,N6'-bis-[2-(N9-adeninyl)acetic acid] | 1289437-46-2

• 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: trimethylene-N6,N6'-bis-[2-(N9-adeninyl)acetic acid]
• 英文别名: 2-[6-[3-[[9-(Carboxymethyl)purin-6-yl]amino]propylamino]purin-9-yl]acetic acid；2-[6-[3-[[9-(carboxymethyl)purin-6-yl]amino]propylamino]purin-9-yl]acetic acid
• CAS: 1289437-46-2
• 化学式: C₁₇H₁₈N₁₀O₄
• 分子量: 426.395
• InChiKey: CSYWZGVWPSBNLL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  31
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  186
• 氢给体数：
  4
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  N⁶,N⁶'-Trimethylenbisadenin 在 sodium hydride 、 sodium hydroxide 作用下， 以 甲醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 10.0h， 生成 trimethylene-N6,N6'-bis-[2-(N9-adeninyl)acetic acid]
  参考文献：
  名称：

  Crystallographic Signatures of Cobalt Coordination with Modified Adenine Nucleobase Containing Carboxyl Group Pendants

  摘要：

  This paper presents synthesis and crystallographic investigations of certain cobalt complexes of N9-functionalized mono- and bis-adenine analogues, containing a carboxylic group pendant. These observations were meant to expand the coordination space provided by an unmodified adenine moiety, based on known interactions between cobalt and carboxylate functional group, and to examine the structural consequences. A bis-adenine analogue, when compared to the mono-functionalized adenine nucleobase, invokes N7 coordination, in addition to the carboxylate groups, thus supporting formation of complex three-dimensional structures. This study permits entry into novel cobalt-based metallacyclic complexes containing adenine nucleobase as the coordinating N-ligand.

  DOI：

  10.1021/cg101581g

文献信息

• Crystallographic Signatures of Cobalt Coordination with Modified Adenine Nucleobase Containing Carboxyl Group Pendants
  作者：Ashutosh Kumar Mishra、Jitendra Kumar、Shruti Khanna、Sandeep Verma

  DOI：10.1021/cg101581g

  日期：2011.5.4

  This paper presents synthesis and crystallographic investigations of certain cobalt complexes of N9-functionalized mono- and bis-adenine analogues, containing a carboxylic group pendant. These observations were meant to expand the coordination space provided by an unmodified adenine moiety, based on known interactions between cobalt and carboxylate functional group, and to examine the structural consequences. A bis-adenine analogue, when compared to the mono-functionalized adenine nucleobase, invokes N7 coordination, in addition to the carboxylate groups, thus supporting formation of complex three-dimensional structures. This study permits entry into novel cobalt-based metallacyclic complexes containing adenine nucleobase as the coordinating N-ligand.