[(UO2)(2,6-pyridinedicarboxylic acid(-2H))] | 69290-95-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: [(UO2)(2,6-pyridinedicarboxylic acid(-2H))]
• CAS: 69290-95-5
• 化学式: C₇H₃NO₄*O₂U
• 分子量: 435.133
• InChiKey: QQJDNXAWIYUYHJ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -2.43
• 重原子数：
  15.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  127.29
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  吡啶-2,6-二甲酸 、 uranyl nirate hexahydrate 以 水 为溶剂， 以92.4%的产率得到[(UO2)(2,6-pyridinedicarboxylic acid(-2H))]
  参考文献：
  名称：

  Synthesis, structure and fluorescent studies of novel uranium coordination polymers in the pyridinedicarboxylic acid system

  摘要：

  利用水热条件下的自组装，在吡啶二羧酸（pydc）体系中合成了几种新型含铀聚合物材料。利用 2,3-吡啶二羧酸（2,3-pydc）、2,4-吡啶二羧酸（2,4-pydc）和 2,6-吡啶二羧酸（2,6-pydc）作为有机连接剂，合成了含铀配位聚合物。此外，还合成了几种双金属化合物 U-M-2,6-pydc（M = 铜、银、铅）。在化合物 4 [(UO2)2(C7H3NO4)(O)(H2O)]中，通过共享四聚体结构单元边缘形成一维链，实现了铀(VI)化合物新的二级结构单元。本文将介绍这些含铀化合物的合成、晶体结构和荧光特性。

  DOI：

  10.1039/b608187h

文献信息

• A molecular level mechanism for uranium (VI) toxicity through Ca2+ displacement in pyrroloquinoline quinone-dependent bacterial dehydrogenase
  作者：Katherine A. Burbank、Robert A. Walker、Brent M. Peyton

  DOI：10.1016/j.jinorgbio.2014.11.007

  日期：2015.8

  Dipicolinic acid (DPA), a small molecule analogue for the pyrroloquinoline quinone (PQQ) bacterial dehydrogenase cofactor, was used to model displacement of the complexing ion, Ca2+, by a uranium (VI) dioxo-cation, UO22+. Complexation of UO22+ with DPA through the displacement of Ca2+ was examined with UV/visible spectroscopy, ESI (electrospray ionization)-Mass spectrometry, and density functional theory based-modeling. The UO22+ displacement of other biologically important metal cations (Zn2+, Cu2+, Ni2+, and Fe3+) from DPA was also examined. Results show that UO22+ has a distinctly higher binding affinity (log beta = 102 +/- 0.1) for DPA compared to that of Ca2+ (log beta = 4.6 +/- 0.1), and provide molecular level insight into the mechanism of uranium toxicity associated with the ONO} site. These results support those of VanEngelen et al. (2011) where a key interaction between PQQ and UO22+ produced significant uranium toxicity in bacteria. The observed toxicity mechanism was determined to be the displacement of a Ca2+ cation bound to the ONO} site on PQQ and was observed even at submicromolar UO22+ concentrations. Here we couple experimental findings with density functional theory (DFT) calculations to investigate the electronic and structural properties that make the ONO} site so distinctively favorable for UO22+ binding. This novel approach using integrated experimental and fundamental atomic based models opens the path to identify a library of potential uranium interactions with critical biological molecules. (C) 2015 Elsevier Inc. All rights reserved.