| 151322-51-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• CAS: 151322-51-9
• 化学式: C₆₃H₆₂ClN₁₀O₁₅P
• 分子量: 1265.67
• InChiKey: DITTYIFOJSEGDG-ZEFMWFTFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.22
• 重原子数：
  90.0
• 可旋转键数：
  24.0
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  291.69
• 氢给体数：
  3.0
• 氢受体数：
  23.0

反应信息

• 作为反应物：
  描述：

  在 二氯乙酸 作用下， 生成
  参考文献：
  名称：

  Synthesis and conformational studies of d(TpA) and r(UpA) conjugated with histamine and ethylenediamine

  摘要：

  Dinucleotides (Figure 1b-d) possessing histamino/ethylenediamino substituents at C8 of adenine have been synthesised for modelling the molecular interactions that occur at catalytic site of nucleases. These compounds have been designed for putative molecular recognition of internucleotide phosphate by a complementary group (imidazole/-NH2) in the pendant C-8 side chains. H-1 NMR spectroscopic analysis of synthesised model compounds indicate that C-8 modification leads to increase in percentage of S conformation of modified sugar while still maintaining an anti glycosyl torsion as in unmodified analog d(TpA). The C-8 side chain functionality (histamine/ethylenediamine) is probably involved in intramolecular interaction (electrostatic/ hydrogen bond) with the phosphate and/or 2'OH in (14). Such predisposition of side chain catalytic groups is important in developing appropriate models for active site of nucleases.

  DOI：

  10.1016/s0040-4020(01)89916-6
• 作为产物：
  描述：

  8-溴-2'-脱氧腺苷 在 吡啶 、 N-甲基咪唑 、 二氯乙酸 、 三甲基氯硅烷 、 mesitylensulphonyl-3-nitrotriazole 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 24.08h， 生成
  参考文献：
  名称：

  Synthesis and conformational studies of d(TpA) and r(UpA) conjugated with histamine and ethylenediamine

  摘要：

  Dinucleotides (Figure 1b-d) possessing histamino/ethylenediamino substituents at C8 of adenine have been synthesised for modelling the molecular interactions that occur at catalytic site of nucleases. These compounds have been designed for putative molecular recognition of internucleotide phosphate by a complementary group (imidazole/-NH2) in the pendant C-8 side chains. H-1 NMR spectroscopic analysis of synthesised model compounds indicate that C-8 modification leads to increase in percentage of S conformation of modified sugar while still maintaining an anti glycosyl torsion as in unmodified analog d(TpA). The C-8 side chain functionality (histamine/ethylenediamine) is probably involved in intramolecular interaction (electrostatic/ hydrogen bond) with the phosphate and/or 2'OH in (14). Such predisposition of side chain catalytic groups is important in developing appropriate models for active site of nucleases.

  DOI：

  10.1016/s0040-4020(01)89916-6