N-<2-<7-(2-benzamido-6-oxopurinyl)>ethyl>-N-<2-<2-oxo-1-<4-<(triphenylmethyl)amino>pyrimidinyl>>ethyl>amine | 138753-85-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• 英文名称: N-<2-<7-(2-benzamido-6-oxopurinyl)>ethyl>-N-<2-<2-oxo-1-<4-<(triphenylmethyl)amino>pyrimidinyl>>ethyl>amine
• 英文别名: N-[6-oxo-7-[2-[2-[2-oxo-4-(tritylamino)pyrimidin-1-yl]ethylamino]ethyl]-3H-purin-2-yl]benzamide
• CAS: 138753-85-2
• 化学式: C₃₉H₃₅N₉O₃
• 分子量: 677.765
• InChiKey: ZWBJVIVYFOYFDL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.62
• 重原子数：
  51.0
• 可旋转键数：
  13.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  151.62
• 氢给体数：
  4.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  N-<2-<7-(2-benzamido-6-oxopurinyl)>ethyl>-N-<2-<2-oxo-1-<4-<(triphenylmethyl)amino>pyrimidinyl>>ethyl>amine 在 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 3.0h， 生成 2-Amino-7-{2-[2-(4-amino-2-oxo-2H-pyrimidin-1-yl)-ethylamino]-ethyl}-1,7-dihydro-purin-6-one
  参考文献：
  名称：

  Synthesis and binding properties of monomeric and dimeric guanine and cytosine amine derivatives

  摘要：

  The syntheses of the N-protected forms of the cytosine homodimer 1, the guanine cytosine heterodimer 2, and the guanine homodimer 3 are described. Derivatization of these dimers, as well as the protected monomers corresponding to 4 and 5, with omega-methoxypoly(ethylene glycol)-alpha-carboxylic acid 26 and subsequent deprotection formed the amides 29, 31, 33, 35, and 37. The binding properties of these solubilized compounds in DMSO-d(g) were examined using H-1 NMR.

  DOI：

  10.1021/jo00029a008
• 作为产物：
  描述：

  2-benzamido-7-(2-hydroxyethyl)purin-6-one 在 吡啶 、 potassium carbonate 、 sodium iodide 作用下， 以 丙酮 、 乙腈 为溶剂， 反应 29.0h， 生成 N-<2-<7-(2-benzamido-6-oxopurinyl)>ethyl>-N-<2-<2-oxo-1-<4-<(triphenylmethyl)amino>pyrimidinyl>>ethyl>amine
  参考文献：
  名称：

  Synthesis and binding properties of monomeric and dimeric guanine and cytosine amine derivatives

  摘要：

  The syntheses of the N-protected forms of the cytosine homodimer 1, the guanine cytosine heterodimer 2, and the guanine homodimer 3 are described. Derivatization of these dimers, as well as the protected monomers corresponding to 4 and 5, with omega-methoxypoly(ethylene glycol)-alpha-carboxylic acid 26 and subsequent deprotection formed the amides 29, 31, 33, 35, and 37. The binding properties of these solubilized compounds in DMSO-d(g) were examined using H-1 NMR.

  DOI：

  10.1021/jo00029a008