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(S)-2-(4-nitrobenzyl)-DOTA

Go to external page http://purl.obolibrary.org/obo/CHEBI_42034

A tetracarboxylic acid that is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-nitrobenzyl group at the 2-position.

Term info

Label

(S)-2-(4-nitrobenzyl)-DOTA

Synonyms
  • 2,2',2'',2'''-[(2S)-2-(4-nitrobenzyl)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl]tetraacetic acid
database cross reference
Subsets

3_STAR

IUPAC NAME
2,2',2'',2'''-[(2S)-2-(4-nitrobenzyl)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl]tetraacetic acid [ IUPAC ]

charge

0

formula

C23H33N5O10

has obo namespace

chebi_ontology

has related synonym

2,2',2'',2'''-[(2S)-2-(4-nitrobenzyl)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl]tetraacetic acid, (S)-2-(p-nitrobenzyl)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid

id

CHEBI:42034

inchi

InChI=1S/C23H33N5O10/c29-20(30)13-24-5-6-25(14-21(31)32)9-10-27(16-23(35)36)19(12-26(8-7-24)15-22(33)34)11-17-1-3-18(4-2-17)28(37)38/h1-4,19H,5-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t19-/m0/s1

inchikey

SQWOBSHRAUJBNP-IBGZPJMESA-N

mass

539.53560

monoisotopicmass

539.22274

smiles

OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc1ccc(cc1)[N+]([O-])=O)CC(O)=O