[{Zn(3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one)(H₂O)₃}₂(μ-SO₄)₂] | 1620283-99-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: [{Zn(3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one)(H₂O)₃}₂(μ-SO₄)₂]
• 英文别名: [{Zn(9-deazahypoxanthine)(H₂O)₃}₂(μ-SO₄)₂]；[{Zn(9dhx)(H₂O)₃}₂(μ-SO₄)₂]
• CAS: 1620283-99-9
• 化学式: C₁₂H₂₂N₆O₁₆S₂Zn₂
• 分子量: 701.249
• InChiKey: WCQPCDLFVICCQD-UHFFFAOYSA-J

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) sulfate heptahydrate 、 水 、 1,5-二氢-4H-吡咯并[3,2-D]嘧啶-4-酮 反应 6.0h， 以26%的产率得到[{Zn(3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one)(H₂O)₃}₂(μ-SO₄)₂]
  参考文献：
  名称：

  Effect of different reaction conditions on the structural diversity of zinc(II) complexes with 9-deazahypoxanthine

  摘要：

  The reactions of ZnX center dot nH(2)O (X = 2Cl(-) or SO42-) with 9-deazahypoxanthine (3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one, 9dhx), depending on the reactants, reaction medium and molar ratios between the reactants, afforded (9dhxH)(2)[ZnCl4]center dot H2O (1), [Zn(9dhx)Cl-2](n) (2) and [{Zn(9dhx)(H2O)(3)}(2)(mu-SO4)(2)] (3). The compounds were characterized by elemental analysis, infrared and multinuclear NMR spectroscopy, mass spectrometry, and single crystal X-ray analysis. X-ray analysis revealed that the complexes display different types of structures in terms of covalent bonds, i.e. zero-dimensional (OD) (1), 1D polymeric (2) and dimeric (3). Crystal structures of the complexes are stabilized by extended networks of N-H center dot center dot center dot Cl, O-H center dot center dot center dot Cl, O-H center dot center dot center dot O hydrogen bonds and pi-pi non-covalent contacts. The structural diversity of these compounds shows the coordination behavior of 9-deazahypoxanthine and also points out the coordination versatility of this heterocyclic compound. Moreover, in vitro cytotoxicity of complexes 1 and 3 were evaluated on human malignant melanoma (G361) and prostate epithelial (22Rv1) cancer cell lines. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2014.05.008