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CHEBI:63643 - (S)-2-(4-(2-bromoacetamido)benzyl)-DOTA

ChEBI IDCHEBI:63643
ChEBI Name(S)-2-(4-(2-bromoacetamido)benzyl)-DOTA
Stars
ASCII Name(S)-2-(4-(2-bromoacetamido)benzyl)-DOTA
DefinitionAn 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.
Last Modified18 January 2012
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC25H36BrN5O9
Net Charge0
Average Mass630.493
Monoisotopic Mass629.16964
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)[C@@H](Cc2ccc(NC(=O)CBr)cc2)CN(CC(=O)O)CC1
InChIInChI=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
InChIKeyAOBVUTGWKRRSRO-FQEVSTJZSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(S)-2-(4-(2-bromoacetamido)benzyl)-DOTA (CHEBI:63643) has functional parent DOTA (CHEBI:61028)
(S)-2-(4-(2-bromoacetamido)benzyl)-DOTA (CHEBI:63643) is a azamacrocycle (CHEBI:52898)
(S)-2-(4-(2-bromoacetamido)benzyl)-DOTA (CHEBI:63643) is a tetracarboxylic acid (CHEBI:35742)
Synonyms  Source
(S)BADChEBI
(S)-2-(4-(2-bromo-acetamido)benzyl)-DOTAChEBI
Registry NumbersSources
Reaxys:9603149Reaxys
Citations