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CHEBI:2361 - abacavir sulfate

Default Structure
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
Roles Classification
Biological Role:
anti-HIV agent  An antiviral agent that destroys or inhibits the replication of the human immunodeficiency virus.
Application:
antipsoriatic  A drug used to treat psoriasis.
ChEBI Ontology
Outgoing Relation(s)
abacavir sulfate (CHEBI:2361) has functional parent abacavir (CHEBI:421707)
abacavir sulfate (CHEBI:2361) has role anti-HIV agent (CHEBI:64946)
abacavir sulfate (CHEBI:2361) has role antipsoriatic (CHEBI:50748)
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
Synonyms  Source
1592U89 SULFATEChEMBL
Abacavir (as sulfate)ChEMBL
Abacavir hemisulfateChEMBL
Abacaviri sulfasChEMBL
Abacavir sulfateKEGG COMPOUND
Abacavir sulfate racemicChEMBL
Brand Names  Source
Abacavir sulfate component of epzicomChEMBL
Abacavir sulfate component of kivexaChEMBL
Abacavir sulfate component of triumeqChEMBL
Abacavir sulfate component of trizivirChEMBL
Manual XrefsDatabases
AU2003242983Patent
D00891KEGG DRUG
JP2010189419Patent
WO2004089952Patent
Registry NumbersSources
CAS:188062-50-2KEGG COMPOUND
Citations