[4,7-bis[[[3-[2-[2-[2-[2-[3-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-hydroxyphosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-[3-[2-[2-[2-[2-[3-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]phosphinic acid | 1386997-56-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: [4,7-bis[[[3-[2-[2-[2-[2-[3-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-hydroxyphosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-[3-[2-[2-[2-[2-[3-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]phosphinic acid
• CAS: 1386997-56-3
• 化学式: C₁₅₆H₂₂₈N₃₃O₄₂P₃
• 分子量: 3330.64
• InChiKey: JPXRHNJTQAGGQR-VBTUOVQCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -11.6
• 重原子数：
  234
• 可旋转键数：
  99
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  1090
• 氢给体数：
  36
• 氢受体数：
  48

文献信息

• TRIAZACYCLONONANE-BASED PHOSPHINATE LIGAND AND ITS USE FOR MOLECULAR IMAGING
  申请人：Notni Johannes

  公开号：US20140030820A1

  公开（公告）日：2014-01-30

  The present invention relates to the field of molecular imaging, i.e. nuclear and fluorescent imaging using metal ion radionuclides in combination with chelates highly functionalized with peptidic, nonpeptidic or protein ligands or additional signalling moieties.