3-benzyloxy-2-[2-[2-(bis(carboxymethyl)amino)ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid; gadolinium(+3) cation; (2R,3R,4R,5S)-6-methylaminohexane-1,2,3,4,5-pentol

More details:

• Systematic name

  3-benzyloxy-2-[2-[2-(bis(carboxymethyl)amino)ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid; gadolinium(+3) cation; (2R,3R,4R,5S)-6-methylaminohexane-1,2,3,4,5-pentol

• SMILES

  [Gd+3].O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C(C(=O)O)COCc1ccccc1.O[C@@H](CNC)[C@@H](O)[C@H](O)[C@H](O)CO.O[C@@H](CNC)[C@@H](O)[C@H](O)[C@H](O)CO

• Std. InChi

  InChI=1S/C22H31N3O11.2C7H17NO5.Gd/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);2*4-13H,2-3H2,1H3;/q;;;+3/t;2*4-,5+,6+,7+;/m.00./s1

• Std. InChIKey

  OCDAWJYGVOLXGZ-VPVMAENOSA-N

• Cite this record

  CSID:7987789, http://www.chemspider.com/Chemical-Structure.7987789.html (accessed 06:41, Apr 29, 2024)