6-benzylamino-7H-purin-3-ium p-toluenesulfonate | 1312236-32-0

• 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: 6-benzylamino-7H-purin-3-ium p-toluenesulfonate
• 英文别名: Benzyladeninium p-toluene sulfonate；N-benzyl-7H-purin-1-ium-6-amine;4-methylbenzenesulfonate
• CAS: 1312236-32-0
• 化学式: C₇H₈O₃S*C₁₂H₁₁N₅
• 分子量: 397.458
• InChiKey: UNIDINLIZMXQMS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.28
• 重原子数：
  28
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  133
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  对甲苯磺酸 、 6-苄氨基嘌呤 以 甲醇 、 乙醇 为溶剂， 反应 0.5h， 生成 6-benzylamino-7H-purin-3-ium p-toluenesulfonate
  参考文献：
  名称：

  Supramolecular patterns in benzyladeniniump-toluenesulfonate

  摘要：

  In the title compound (systematic name: 6-benzylamino-7H-purin-3-ium p-toluenesulfonate), C12H12N5 +center dot C7H7O3S-, the adenine moiety exists as the N 3-protonated N 7-H tautomer. The dihedral angle between the adenine ring system and the phenyl ring is 82.76 (11)degrees. Two of the sulfonate O atoms form C-H...O and N-H...O hydrogen bonds with the H atoms on the N and C atoms in the 3- and 8-positions, respectively, of the adenine moiety, leading to a zigzag chain. Two antiparallel zigzag chains are linked by the remaining sulfonate O atom through Hoogsteen-site H atoms (i.e. those on the N atoms in the 6- and 7-positions) of the adenine moiety, leading to a double chain. An annulus formed by a pair of inversion-related anions and cations has been identified. An intramolecular toluenesulfonate-phenyl C-H...pi interaction is also present.

  DOI：

  10.1107/s0108270111013424