[Cu(bis(4-carboxylato-6-oxo-pyrimidine-2-yl)sulfide)(dimethylsulfoxide)2] | 1613231-48-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: [Cu(bis(4-carboxylato-6-oxo-pyrimidine-2-yl)sulfide)(dimethylsulfoxide)2]
• 英文别名: [Cu(bis(4-carboxylato-6-oxo-pyrimidine-2-yl)sulfide)(dimethylsulfoxide)₂]；[Cu(bis(4-carboxylato-6-oxo-pyrimidine-2-yl)sulfide)(DMSO)₂]
• CAS: 1613231-48-3
• 化学式: C₁₄H₁₆CuN₄O₈S₃
• 分子量: 528.047
• InChiKey: BTNSZICADKEKHA-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：

  2-硫代尿嘧啶-4-羧酸 、 二甲基亚砜 、 copper(l) chloride 以 乙腈 为溶剂， 反应 1.0h， 生成 [Cu(bis(4-carboxylato-6-oxo-pyrimidine-2-yl)sulfide)(dimethylsulfoxide)2]
  参考文献：
  名称：

  Metal-assisted desulfurization of 2-thioorotic acid: Structure, theoretical (DFT) investigations, in vitro antibacterial and cytotoxic activity and DNA degradation ability of a copper(II) complex containing in situ formed bis(4-carboxylato-6-oxo-pyrimidine-2-yl)sulfide

  摘要：

  Treatment of a dimethylsulfoxide solution of 2-thioorotic acid (THO) with copper(l) halides unexpectedly results in the formation of the [Cu(L)(DMSO)2(]) complex, where L is the tetradentate N2O2-donor bis(4-carboxylato-6-oxo-pyrimidine-2-yl)sulfide dianion formed in situ by metal-assisted desulfurization of 2-thioorotic acid. The complex features a tetragonally distorted octahedral copper(II) center with two pyrimidine N atoms and two carboxylate O atoms of the ligand, forming a square plane, whereas two 0 atoms of DMSO solvate molecules occupy the axial positions. The molecular structure, electronic properties and the energetics of the metal ligand interactions have been studied on the level of density functional calculations. The new compound was evaluated for its in vitro antibacterial activity, DNA degradation activity and for its efficacy as anticancer agent against different cancer and normal human and murine cell lines as well. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2014.04.021