{2-[2-(6-(2,4,6-trimethylphenyl)sulfonylamino-3,4-dihydro-2,4-dioxo-1,3,5-triazin-1(2H)-yl)]-N-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-ethyl]-amido} acetic acid t-butyl ester | 1067181-13-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 芴
• 英文名称: {2-[2-(6-(2,4,6-trimethylphenyl)sulfonylamino-3,4-dihydro-2,4-dioxo-1,3,5-triazin-1(2H)-yl)]-N-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-ethyl]-amido} acetic acid t-butyl ester
• CAS: 1067181-13-8
• 化学式: C₃₇H₄₂N₆O₉S
• 分子量: 746.841
• InChiKey: OPRQMLPYUAVQBI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.37
• 重原子数：
  53.0
• 可旋转键数：
  12.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  198.86
• 氢给体数：
  3.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  {2-[2-(6-(2,4,6-trimethylphenyl)sulfonylamino-3,4-dihydro-2,4-dioxo-1,3,5-triazin-1(2H)-yl)]-N-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-ethyl]-amido} acetic acid t-butyl ester 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以85%的产率得到{2-[2-(6-(2,4,6-trimethylphenyl)sulfonylamino-3,4-dihydro-2,4-dioxo-1,3,5-triazin-1(2H)-yl)]-N-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-ethyl]-amido} acetic acid
  参考文献：
  名称：

  A Janus-Wedge DNA Triplex with A-W₁-T and G-W₂-C Base Triplets

  摘要：

  A new type of double-stranded DNA targeting format by formation of a Janus-Wedge (J-W) triple helix is described. The "wedge" residue W-1 is used for A-T and T-A base pairs while W-2 is used for G-C and C-G base pairs. Both wedge residues are attached to a PNA backbone that is designed to insert the probe strand into double-stranded DNA and base pair with bothe Watson-Crick faces. To study the stability of such an assembly, we have examined the formation of the J-W triplex with various sequences.

  DOI：

  10.1021/ja804607v
• 作为产物：
  描述：

  2-[6-(2,4,6-trimethylphenyl)sulfonylamino-3,4-dihydro-2,4-dioxo-1,3,5-triazin-1(2H)-yl]acetic acid 、 tert-butyl N-[2-(N-9-fluorenylmethoxycarbonyl)aminoethyl]glycinate hydrochloride 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以73%的产率得到{2-[2-(6-(2,4,6-trimethylphenyl)sulfonylamino-3,4-dihydro-2,4-dioxo-1,3,5-triazin-1(2H)-yl)]-N-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-ethyl]-amido} acetic acid t-butyl ester
  参考文献：
  名称：

  A Janus-Wedge DNA Triplex with A-W₁-T and G-W₂-C Base Triplets

  摘要：

  A new type of double-stranded DNA targeting format by formation of a Janus-Wedge (J-W) triple helix is described. The "wedge" residue W-1 is used for A-T and T-A base pairs while W-2 is used for G-C and C-G base pairs. Both wedge residues are attached to a PNA backbone that is designed to insert the probe strand into double-stranded DNA and base pair with bothe Watson-Crick faces. To study the stability of such an assembly, we have examined the formation of the J-W triplex with various sequences.

  DOI：

  10.1021/ja804607v