EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:172947 - cabotegravir(1−)

ChEBI IDCHEBI:172947
ChEBI Namecabotegravir(1−)
Stars
ASCII Namecabotegravir(1-)
DefinitionAn organic anion that is the conjugate base of cabotegravir, obtained by deptotonation of the 6-hydroxy group.
Last Modified20 May 2021
SubmitterAdnan
DownloadsMolfile
FormulaC19H16F2N3O5
Net Charge-1
Average Mass404.349
Monoisotopic Mass404.10635
SMILES[H][C@@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N1[C@@H](C)CO2
InChIInChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/p-1/t9-,14+/m0/s1
InChIKeyWCWSTNLSLKSJPK-LKFCYVNXSA-M
ChEBI Ontology
Outgoing Relation(s)
cabotegravir(1−) (CHEBI:172947) is a organic anion (CHEBI:25696)
cabotegravir(1−) (CHEBI:172947) is conjugate base of cabotegravir (CHEBI:172944)
Incoming Relation(s)
cabotegravir sodium (CHEBI:172948) has part cabotegravir(1−) (CHEBI:172947)
cabotegravir (CHEBI:172944) is conjugate acid of cabotegravir(1−) (CHEBI:172947)
IUPAC Name 
(3S,11aR)-8-[(2,4-difluorobenzyl)carbamoyl]-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazin-6-olate
Synonym  Source
cabotegravir anionChEBI