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CHEBI:2361 - abacavir sulfate

ChEBI IDCHEBI:2361
ChEBI Nameabacavir sulfate
Stars
DefinitionAn azaheterocycle sulfate salt that is the sulfate salt of the HIV-1 reverse transcriptase inhibitor abacavir.
Last Modified28 July 2014
DownloadsMolfile
Formula2C14H18N6O.H2O4S
Net Charge0
Average Mass670.757
Monoisotopic Mass670.27580
SMILESNc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.O=S(=O)(O)O
InChIInChI=1S/2C14H18N6O.H2O4S/c2*15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5(2,3)4/h2*1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);(H2,1,2,3,4)/t2*8-,10+;/m11./s1
InChIKeyWMHSRBZIJNQHKT-FFKFEZPRSA-N
ChEBI Ontology
Outgoing Relation(s)
abacavir sulfate (CHEBI:2361) has functional parent abacavir (CHEBI:421707)
abacavir sulfate (CHEBI:2361) is a azaheterocycle sulfate salt (CHEBI:38017)
IUPAC Name 
bis({(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol) sulfate
Synonym  Source
Abacavir sulfateKEGG COMPOUND
Manual XrefsDatabases
AU2003242983Patent
WO2004089952Patent
JP2010189419Patent
D00891KEGG DRUG
Registry NumbersSources
CAS:188062-50-2KEGG COMPOUND
Citations