2-[[1-(benzyloxymethyl)-2-hydroxy-2-oxo-ethyl]-[2-[carboxymethyl-[2-[carboxymethyl-(2-oxido-2-oxo-ethyl)amino]ethyl]amino]ethyl]amino]acetate; gadolinium(+3) cation; hydron; (2R,3R,4R,5S)-6-methylaminohexane-1,2,3,4,5-pentol

More details:

• Systematic name

  2-[[1-(benzyloxymethyl)-2-hydroxy-2-oxo-ethyl]-[2-[carboxymethyl-[2-[carboxymethyl-(2-oxido-2-oxo-ethyl)amino]ethyl]amino]ethyl]amino]acetate; gadolinium(+3) cation; hydron; (2R,3R,4R,5S)-6-methylaminohexane-1,2,3,4,5-pentol

• SMILES

  [H+].CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.c1ccc(cc1)COCC(C(=O)O)N(CCN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)O)CC(=O)[O-].[Gd+3]

• Std. InChi

  InChI=1S/C22H31N3O11.C7H17NO5.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;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);4-13H,2-3H2,1H3;/q;;+3/p-1/t;4-,5+,6+,7+;/m.0./s1

• Std. InChIKey

  CJORWGYBYNJSPN-BMWGJIJESA-M

• Cite this record

  CSID:4885608, http://www.chemspider.com/Chemical-Structure.4885608.html (accessed 01:31, Apr 19, 2024)