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CHEBI:31536 - emtricitabine

ChEBI IDCHEBI:31536
ChEBI Nameemtricitabine
Stars
DefinitionAn organofluorine compound that is 5-fluorocytosine substituted at the 1 position by a 2-(hydroxymethyl)-1,3-oxathiolan-5-yl group (2R,5S configuration). It is used in combination therapy for the treatment of HIV-1 infection.
Secondary ChEBI IDCHEBI:174911
Last Modified22 February 2017
DownloadsMolfile
FormulaC8H10FN3O3S
Net Charge0
Average Mass247.251
Monoisotopic Mass247.04269
SMILESNc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F
InChIInChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1
InChIKeyXQSPYNMVSIKCOC-NTSWFWBYSA-N
Wikipedia
Roles Classification
Biological Roles:
antiviral drug  A substance used in the prophylaxis or therapy of virus diseases.
HIV-1 reverse transcriptase inhibitor  An entity which inhibits the activity of HIV-1 reverse transcriptase.
Application:
antiviral drug  A substance used in the prophylaxis or therapy of virus diseases.
ChEBI Ontology
Outgoing Relation(s)
emtricitabine (CHEBI:31536) has role antiviral drug (CHEBI:36044)
emtricitabine (CHEBI:31536) has role HIV-1 reverse transcriptase inhibitor (CHEBI:53756)
emtricitabine (CHEBI:31536) is a monothioacetal (CHEBI:59793)
emtricitabine (CHEBI:31536) is a nucleoside analogue (CHEBI:60783)
emtricitabine (CHEBI:31536) is a organofluorine compound (CHEBI:37143)
emtricitabine (CHEBI:31536) is a pyrimidone (CHEBI:38337)
Incoming Relation(s)
Descovy (CHEBI:133007) has part emtricitabine (CHEBI:31536)
Genvoya (CHEBI:90922) has part emtricitabine (CHEBI:31536)
Odefsey (CHEBI:133010) has part emtricitabine (CHEBI:31536)
IUPAC Name 
4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one
Synonyms  Source
EmtricitabineKEGG COMPOUND
4-amino-5-fluoro-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)pyrimidin-2(1H)-oneChEMBL
4-Amino-5-fluoro-1-((2R,5S)-2-hydroxymethyl-[1,3]oxathiolan-5-yl)-1H-pyrimidin-2-oneChEMBL
EMTRICITABINEChEMBL
(2R-cis)-4-amino-5-fluoro-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-2(1H)-pyrimidinoneChemIDplus
5-fluoro-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)cytosineChemIDplus
Manual XrefsDatabases
C12599KEGG COMPOUND
D01199KEGG DRUG
DB00879DrugBank
WO9214743Patent
US5538975Patent
EmtricitabineWikipedia
ETVPDBeChem
1003DrugCentral
Registry NumbersSources
Beilstein:5908714Beilstein
CAS:143491-57-0KEGG COMPOUND
CAS:143491-57-0ChemIDplus
Citations