1-(3,5-diiodo-1-benzyl)adenine | 444120-47-2

• 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: 1-(3,5-diiodo-1-benzyl)adenine
• 英文别名: 9-[(3,5-Diiodophenyl)methyl]purin-6-amine
• CAS: 444120-47-2
• 化学式: C₁₂H₉I₂N₅
• 分子量: 477.046
• InChiKey: VJYXLTWLEXLPFD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  69.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-(3,5-diiodo-1-benzyl)adenine 、 1-Dec-9-ynyl-5-methylpyrimidine-2,4-dione 在 四(三苯基膦)钯 三苯基膦 、 sodium iodide 、 zinc(II) chloride 作用下， 以 various solvent(s) 为溶剂， 以66%的产率得到1-[10-[3-[(6-Aminopurin-9-yl)methyl]-5-[10-(5-methyl-2,4-dioxopyrimidin-1-yl)dec-1-ynyl]phenyl]dec-9-ynyl]-5-methylpyrimidine-2,4-dione
  参考文献：
  名称：

  Intramolecular hydrogen bonding of nucleobases

  摘要：

  The intramolecular hydrogen bonding of a series of linked uracil, thymine and adenine derivatives is described. The nucleoside bases have been linked by semi-flexible spacers and the chemical shifts and DeltadeltaNH/DeltaT values for the nucleoside NH protons confirm the strong intramolecular hydrogen bonding motif. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)00483-5
• 作为产物：
  描述：

  3,5-diiodobenzyl bromide 、 腺嘌呤 在 sodium hydroxide 、 甲基三辛基氯化铵 作用下， 生成 1-(3,5-diiodo-1-benzyl)adenine
  参考文献：
  名称：

  Intramolecular hydrogen bonding of nucleobases

  摘要：

  The intramolecular hydrogen bonding of a series of linked uracil, thymine and adenine derivatives is described. The nucleoside bases have been linked by semi-flexible spacers and the chemical shifts and DeltadeltaNH/DeltaT values for the nucleoside NH protons confirm the strong intramolecular hydrogen bonding motif. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)00483-5

文献信息

• Intramolecular hydrogen bonding of nucleobases
  作者：Geoffrey T. Crisp、Yu-Lin Jiang

  DOI：10.1016/s0040-4039(02)00483-5

  日期：2002.4

  The intramolecular hydrogen bonding of a series of linked uracil, thymine and adenine derivatives is described. The nucleoside bases have been linked by semi-flexible spacers and the chemical shifts and DeltadeltaNH/DeltaT values for the nucleoside NH protons confirm the strong intramolecular hydrogen bonding motif. (C) 2002 Elsevier Science Ltd. All rights reserved.