diaqua(adenine)(iminodiacetato)zinc(II) | 667871-87-6

• 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: diaqua(adenine)(iminodiacetato)zinc(II)
• CAS: 667871-87-6
• 化学式: C₉H₁₄N₆O₆Zn
• 分子量: 367.637
• InChiKey: UABPFJMQJGTYSJ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  zinc(II) hydroxide carbonate 、 水 、 腺嘌呤 、 亚氨基二乙酸 以 水 为溶剂， 生成 diaqua(adenine)(iminodiacetato)zinc(II)
  参考文献：
  名称：

  An aqua-adenine H-bonding interaction controlling the formation of the rare Zn(II)–N9(adenine) bond in crystal structure of diaqua(adenine)(iminodiacetato)zinc(II)

  摘要：

  A novel mixed-ligand zinc(II) complex with iminodiacetato(2-) (IDA) and adenine (AdeH) ligands has been obtained. Its crystal consists of octahedral molecules [Zn(IDA)(AdeH)(H2O)(2)] where the selective Zn-N9(AdeH) bond, involving the most basic N(AdeH) donor atom, occupies the trans position versus the Zn-N(IDA) bond. The Zn(II)-N9(AdeH) binding mode seems to be rare enough in comparison to those previously reported for Zn(II) and AdeH or a variety of related ligands. The chelate-nucleobase recognition process is further accomplished by an O-H(aqua)(...)N3(adenine) inter-ligand H-bonding interaction, without any intramolecular IDA-nucleobase interaction. This finding is attributed to the polarizing effect of Zn(II) on the aqua ligand and the possibilities of AdeH acting as N-donor for the metal(II) atom and H-acceptor for an intra-molecular inter-ligand H-bonding interaction. There are no aromatic pi,pi-stacking contributions in the 3D H-bonded network, where all polar N-H (IDA or AdeH) and O-H (aqua) bonds are involved as donors in H-bonding interactions, which include AdeH:AdeH and IDA:AdeH pairing by double inter-molecular bridges. (C) 2003 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2003.06.001