methyl((1-methyl-1H-purin-6-yl)amino)mercury hydrate | 143504-04-5

• 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: methyl((1-methyl-1H-purin-6-yl)amino)mercury hydrate
• CAS: 143504-04-5
• 化学式: C₇H₉HgN₅*H₂O
• 分子量: 381.787
• InChiKey: HMAYWNKOYXQKGV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.05
• 重原子数：
  14.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  87.13
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  1-甲基腺嘌呤 、 甲基氢氧化汞(II) 在 H₂O 、 NaOH 作用下， 以 sodium hydroxide 为溶剂， 生成 methyl((1-methyl-1H-purin-6-yl)amino)mercury hydrate
  参考文献：
  名称：

  Preparation and structural characterization of methylmercury(II) complexes of the minor tRNA-base 1-methyladenine

  摘要：

  Methylmercury(II) complexes of 1-methyladenine (1made) have been isolated from aqueous solution in the pH range 2-12 and structurally characterized by H-1 NMR spectroscopy and X-ray analysis. The results establish N9 as the primary and N7 as the secondary binding site for CH3Hg+ with neutral 1-methyladenine. Crystal structure determinations for [1madeH]Cl and [1madeH-2]Cl2 demonstrate that N9 is the first and N7 the second protonation site for 1-methyladenine. The cations [(HgCH3)(1made)]+, [(HgCH3)(1madeH]2+ and [(HgCH3)3(1made)]3+ display N9-, N7- and N3,N7,N9-coordination, respectively. Metallation of the amino nitrogen N6 is observed for complexes crystallized from aqueous solution at pH values above 8. The complexes [(HgCH3)(1madeH-1)].H2O and [(HgCH3)2(1madeH-1)][NO3].2H2O exhibit N6- and N6,N9-coordination, respectively.

  DOI：

  10.1016/s0020-1693(00)85824-7