[(2R,3S,5R)-5-[2-amino-8-[3-[(1S,2S,3R,4R)-2-[3-[2-amino-9-[(2R,4S,5R)-4-(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]benzoyl]-3,4-bis(4-methoxyphenyl)cyclobutanecarbonyl]phenyl]-6-oxo-1H-purin-9-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate | 1432592-70-5

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 嘌呤核苷
• 英文名称: [(2R,3S,5R)-5-[2-amino-8-[3-[(1S,2S,3R,4R)-2-[3-[2-amino-9-[(2R,4S,5R)-4-(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]benzoyl]-3,4-bis(4-methoxyphenyl)cyclobutanecarbonyl]phenyl]-6-oxo-1H-purin-9-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• CAS: 1432592-70-5
• 化学式: C₆₈H₇₄N₁₀O₁₆
• 分子量: 1287.39
• InChiKey: HTKJLYOCYXZUIJ-HUYFKODZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.5
• 重原子数：
  94
• 可旋转键数：
  26
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  347
• 氢给体数：
  4
• 氢受体数：
  18

反应信息

• 作为产物：
  描述：

  8-(4-methoxychalcone)-(3',5'-bis-O-isobutyryl)-2'-deoxyguanosine 在 potassium thioacyanate 作用下， 以 乙腈 为溶剂， 反应 1.0h， 生成 [(2R,3S,5R)-5-[2-amino-8-[3-[(1S,2S,3R,4R)-2-[3-[2-amino-9-[(2R,4S,5R)-4-(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]benzoyl]-3,4-bis(4-methoxyphenyl)cyclobutanecarbonyl]phenyl]-6-oxo-1H-purin-9-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
  参考文献：
  名称：

  A Photoresponsive Supramolecular G-Quadruplex

  摘要：

  Photoirradiation of a hexadecameric supramolecular G-quadruplex leads to a diastereoselective [2 + 2] cyclodimerization of half of its constituent subunits, which in turn shifts the equilibrium toward the formation of a precise heteromeric octamer.

  DOI：

  10.1021/ol400610x