2-(6-oxo-6H-purin-1(9H)-yl)acetic acid | 1403983-96-9

• 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: 2-(6-oxo-6H-purin-1(9H)-yl)acetic acid
• 英文别名: 2-(6-oxo-7H-purin-1-yl)acetic acid
• CAS: 1403983-96-9
• 化学式: C₇H₆N₄O₃
• 分子量: 194.15
• InChiKey: KNLJPRQBDALNJE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.7
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  98.6
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  硫酸钴水合物 、 2-(6-oxo-6H-purin-1(9H)-yl)acetic acid 以 甲醇 、 水 为溶剂， 反应 504.0h， 以78%的产率得到[Co(2-(6-oxo-6H-purin-1(9H)-yl)acetato)₂(H₂O)₂]_n*2nH₂O
  参考文献：
  名称：

  Two new 2-D coordination polymers based on a purine-containing carboxylate

  摘要：

  A purine-containing multifunctional ligand, 2-(6-oxo-6H-purin-1(9H)-yl)acetic acid (HL), and two new 2-D coordination polymers, [Co(L)(2)(H2O)(2)](n) center dot 2nH(2)O (1) and [Ni(L)(2)(H2O)(2)](n) center dot 2nH(2)O (2), were synthesized and characterized. Polymers 1 and 2 have isomorphous structures with (4,4)-connected topologies composed of left-and right-handed metal-organic helices sharing common metal centers. Two helical conformations in the same net are stabilized by strong pi-pi stacking interactions between purine groups. Through direct and water-mediated interlayer hydrogen-bond interactions those layers are assembled into stable 3-D supermolecules where slight differences in the strength of hydrogen bonds and coordination bonds result in their decomposition behaviors.

  DOI：

  10.1080/00958972.2012.724172
• 作为产物：
  描述：

  2',3'-二脱氧肌苷 、 氯乙酸 在 sodium carbonate 、 水 、 盐酸 作用下， 以 水 为溶剂， 反应 5.0h， 以65%的产率得到2-(6-oxo-6H-purin-1(9H)-yl)acetic acid
  参考文献：
  名称：

  Two new 2-D coordination polymers based on a purine-containing carboxylate

  摘要：

  A purine-containing multifunctional ligand, 2-(6-oxo-6H-purin-1(9H)-yl)acetic acid (HL), and two new 2-D coordination polymers, [Co(L)(2)(H2O)(2)](n) center dot 2nH(2)O (1) and [Ni(L)(2)(H2O)(2)](n) center dot 2nH(2)O (2), were synthesized and characterized. Polymers 1 and 2 have isomorphous structures with (4,4)-connected topologies composed of left-and right-handed metal-organic helices sharing common metal centers. Two helical conformations in the same net are stabilized by strong pi-pi stacking interactions between purine groups. Through direct and water-mediated interlayer hydrogen-bond interactions those layers are assembled into stable 3-D supermolecules where slight differences in the strength of hydrogen bonds and coordination bonds result in their decomposition behaviors.

  DOI：

  10.1080/00958972.2012.724172

文献信息

• Two new 2-D coordination polymers based on a purine-containing carboxylate
  作者：Xin-Qi Liu、Zhong-Yuan Li、Xiao-Ju Yuan、Ben-Lai Wu

  DOI：10.1080/00958972.2012.724172

  日期：2012.11.10

  A purine-containing multifunctional ligand, 2-(6-oxo-6H-purin-1(9H)-yl)acetic acid (HL), and two new 2-D coordination polymers, [Co(L)(2)(H2O)(2)](n) center dot 2nH(2)O (1) and [Ni(L)(2)(H2O)(2)](n) center dot 2nH(2)O (2), were synthesized and characterized. Polymers 1 and 2 have isomorphous structures with (4,4)-connected topologies composed of left-and right-handed metal-organic helices sharing common metal centers. Two helical conformations in the same net are stabilized by strong pi-pi stacking interactions between purine groups. Through direct and water-mediated interlayer hydrogen-bond interactions those layers are assembled into stable 3-D supermolecules where slight differences in the strength of hydrogen bonds and coordination bonds result in their decomposition behaviors.