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CHEBI:76007 - dolutegravir sodium

ChEBI IDCHEBI:76007
ChEBI Namedolutegravir sodium
Stars
DefinitionAn organic sodium salt that is the monosodium salt of dolutegravir. Used for treatment of HIV-1.
Last Modified21 October 2013
SubmitterSteve
DownloadsMolfile
FormulaC20H18F2N3O5.Na
Net Charge0
Average Mass441.366
Monoisotopic Mass441.11122
SMILES[H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N1[C@H](C)CCO2.[Na+]
InChIInChI=1S/C20H19F2N3O5.Na/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22;/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28);/q;+1/p-1/t10-,15+;/m1./s1
InChIKeyUGWJRRXTMKRYNK-VSLILLSYSA-M
Wikipedia
Roles Classification
Biological Role:
HIV-1 integrase inhibitor  An inhibitor of HIV-1 integrase, an enzyme required for the integration of the genetic material of the retrovirus into the DNA of the infected cells.
ChEBI Ontology
Outgoing Relation(s)
dolutegravir sodium (CHEBI:76007) has part dolutegravir(1−) (CHEBI:76014)
dolutegravir sodium (CHEBI:76007) has role HIV-1 integrase inhibitor (CHEBI:67268)
dolutegravir sodium (CHEBI:76007) is a organic sodium salt (CHEBI:38700)
IUPAC Name 
sodium (4R,12aS)-9-[(2,4-difluorobenzyl)carbamoyl]-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazin-7-olate
Synonyms  Source
GSK 1349572AChemIDplus
GSK1349572AChemIDplus
Brand Name  Source
TivicayChemIDplus
Manual XrefsDatabases
D10113KEGG DRUG
DolutegravirWikipedia
Registry NumbersSources
Reaxys:20386344Reaxys
CAS:1051375-19-9KEGG DRUG
CAS:1051375-19-9ChemIDplus
Citations