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(S)-2-(4-(2-bromoacetamido)benzyl)-DOTA

Go to external page http://purl.obolibrary.org/obo/CHEBI_63643

An optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-(2-bromoacetamido)benzyl group at the 2-position.

Term info

Label

(S)-2-(4-(2-bromoacetamido)benzyl)-DOTA

database cross reference
Subsets

3_STAR

charge

0

formula

C25H36BrN5O9

has obo namespace

chebi_ontology

has related synonym

(S)BAD, (S)-2-(4-(2-bromo-acetamido)benzyl)-DOTA

id

CHEBI:63643

inchi

InChI=1S/C25H36BrN5O9/c26-12-21(32)27-19-3-1-18(2-4-19)11-20-13-30(16-24(37)38)8-7-28(14-22(33)34)5-6-29(15-23(35)36)9-10-31(20)17-25(39)40/h1-4,20H,5-17H2,(H,27,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)/t20-/m0/s1

inchikey

AOBVUTGWKRRSRO-FQEVSTJZSA-N

mass

630.48500

monoisotopicmass

629.16964

smiles

OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc1ccc(NC(=O)CBr)cc1)CC(O)=O