[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[9-[(2R,3R,4S,5R)-4-[[(2R,5R)-4-[[2-[2-[[2-[[(2R,5R)-5-[[(2R,3S,4R,5R)-5-[6-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxyamino]purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]peroxy-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]amino]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetyl]amino]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]oxymethyl]oxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]oxolan-2-yl]oxy hydrogen phosphate

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - （3'->5'）-二核苷酸和类似物
• 英文名称: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[9-[(2R,3R,4S,5R)-4-[[(2R,5R)-4-[[2-[2-[[2-[[(2R,5R)-5-[[(2R,3S,4R,5R)-5-[6-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxyamino]purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]peroxy-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]amino]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetyl]amino]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]oxymethyl]oxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]oxolan-2-yl]oxy hydrogen phosphate
• 化学式: C₉₇H₁₂₅N₄₁O₅₀P₄S₂
• 分子量: 2853.3
• InChiKey: ZMIIUZFYNLMXNL-UHUHWGEOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -22.6
• 重原子数：
  194
• 可旋转键数：
  61
• 环数：
  21.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  1210
• 氢给体数：
  30
• 氢受体数：
  74

文献信息

• Detection, monitoring and treatment of cancer
  申请人：Bruce Ironside James

  公开号：US20070160526A1

  公开（公告）日：2007-07-12

  There are disclosed aptamer ligands to MUC1, preferably comprising a sequence selected from: 1 CGAATGGGCCCGTCCTCGCTGTAAG 2 GCAACAGGGTATCCAAAGGATCAAA 3 GTTCGACAGGAGGCTCACAACAGGC 4 TGTTGGTCAGGCGGCGGCTCTACAT 5 CTCTGTTCTTATTTGCGAGTTXXXX 6 XCTCTGTTCTTATTTGCGAGTTXXX 7 XXCTCTGTTCTTATTTGCGAGTTXX 8 XXXCTCTGTTCTTATTTGCGAGTTX 9 XXXXCTCTGTTCTTATTTGCGAGTT 10 CTCTGTTCTTATTTGCGAGTT 11 CCCTCTGTTCTTATTTGCGAGTTCA 12 CTCTGTTCTTATTTGCGAGTTGGTG 13 CCCTCTGTTCTTATTTGCGAGTTCA 14 TAAGAACAGGGCGTCGTGTTACGAG 15 GTGGCTTACTGCGAGGACGGGCCCA 16 GCAGTTGATCCTTTGGATACCCTGG 17 AACCCTATCCACTTTTCGGCTCGGG 18 CGATTTAGTCTCTGTCTCTAGGGGT 19 CGACAGGAGGCTCACAACAGGCAAC 20 AGAACGAAGCGTTCGACAGGAGGCT 21 AGAAACACTTGGTATATCGCAGATA 22 GGGAGACAAGAATAAACACTCAACG and compounds comprising these aptamers and sequences. There are also disclosed compounds having the structure formula (I) and (II). There are also disclosed methods of treatment, diagnosis, detection and imaging using these compounds, their use in such methods, and their use in the preparation of medicaments and products for such methods.

  本文介绍了与MUC1结合的适配体配体，优选包括以下序列：1CGAATGGGCCCGTCCTCGCTGTAAG2GCAACAGGGTATCCAAAGGATCAAA3GTTCGACAGGAGGCTCACAACAGGC4TGTTGGTCAGGCGGCGGCTCTACAT5CTCTGTTCTTATTTGCGAGTTXXXX6XCTCTGTTCTTATTTGCGAGTTXXX7XXCTCTGTTCTTATTTGCGAGTTXX8XXXCTCTGTTCTTATTTGCGAGTTX9XXXXCTCTGTTCTTATTTGCGAGTT10CTCTGTTCTTATTTGCGAGTT11CCCTCTGTTCTTATTTGCGAGTTCA12CTCTGTTCTTATTTGCGAGTTGGTG13CCCTCTGTTCTTATTTGCGAGTTCA14TAAGAACAGGGCGTCGTGTTACGAG15GTGGCTTACTGCGAGGACGGGCCCA16GCAGTTGATCCTTTGGATACCCTGG17AACCCTATCCACTTTTCGGCTCGGG18CGATTTAGTCTCTGTCTCTAGGGGT19CGACAGGAGGCTCACAACAGGCAAC20AGAACGAAGCGTTCGACAGGAGGCT21AGAAACACTTGGTATATCGCAGATA22GGGAGACAAGAATAAACACTCAACG以及包含这些适配体和序列的化合物。本文还介绍了具有结构式(I)和(II)的化合物。本文还介绍了使用这些化合物进行治疗、诊断、检测和成像的方法，以及它们在这些方法中的使用，以及它们在制备药物和产品方面的使用。