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CHEBI:73283 - CGS-21680

ChEBI IDCHEBI:73283
ChEBI NameCGS-21680
Stars
DefinitionA derivative of adenosine in which the 5'-hydroxymethyl group is replaced by N-ethylcarboxamido and the hydrogen at position 2 on the adenine is replaced by a 4-(2-carboxyethyl)phenethylamino group.
Last Modified5 March 2014
SubmitterMargaret Duesbury
DownloadsMolfile
FormulaC23H29N7O6
Net Charge0
Average Mass499.528
Monoisotopic Mass499.21793
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
InChIKeyPAOANWZGLPPROA-RQXXJAGISA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
adenosine A2A receptor agonist  An agonist at the A2A receptor.
Application:
anti-inflammatory agent  Any compound that has anti-inflammatory effects.
ChEBI Ontology
Outgoing Relation(s)
CGS-21680 (CHEBI:73283) has functional parent adenosine (CHEBI:16335)
CGS-21680 (CHEBI:73283) has role adenosine A2A receptor agonist (CHEBI:73310)
CGS-21680 (CHEBI:73283) has role anti-inflammatory agent (CHEBI:67079)
CGS-21680 (CHEBI:73283) is a adenosines (CHEBI:22260)
CGS-21680 (CHEBI:73283) is a dicarboxylic acid monoamide (CHEBI:35735)
CGS-21680 (CHEBI:73283) is a monocarboxylic acid (CHEBI:25384)
IUPAC Name 
3-{4-[2-({6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl]-9H-purin-2-yl}amino)ethyl]phenyl}propanoic acid
Synonyms  Source
2-(4-(2-Carboxyethyl)phenethylamino)-5'-N-ethylcarboxamidoadenosineChemIDplus
CGS 21680ChemIDplus
4-(2-((6-Amino-9-(N-ethyl-beta-D-ribofuranuronamidosyl)-9H-purin-2-yl)amino)ethyl)benzenepropanoic acidChemIDplus
Manual XrefsDatabases
CGS-21680Wikipedia
Registry NumbersSources
Reaxys:3641320Reaxys
CAS:120225-54-9ChemIDplus
Citations