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CHEBI:76007 - dolutegravir sodium

Default Structure
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 Roles:
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.
anti-HIV agent  An antiviral agent that destroys or inhibits the replication of the human immunodeficiency virus.
ChEBI Ontology
Outgoing Relation(s)
dolutegravir sodium (CHEBI:76007) has part dolutegravir(1−) (CHEBI:76014)
dolutegravir sodium (CHEBI:76007) has role anti-HIV agent (CHEBI:64946)
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
Dolutegravir sodiumChEMBL
Dolutegravir sodium saltChEMBL
DovatoChEMBL
GSK 1349572AChemIDplus
GSK-1349572AChEMBL
GSK1349572AChemIDplus
Brand Names  Source
Dolutegravir sodium component of dovatoChEMBL
Dolutegravir sodium component of julucaChEMBL
Dolutegravir sodium component of triumeqChEMBL
TivicayChemIDplus
Tivicay pdChEMBL
Manual XrefsDatabases
D10113KEGG DRUG
DolutegravirWikipedia
Registry NumbersSources
Reaxys:20386344Reaxys
CAS:1051375-19-9ChemIDplus
CAS:1051375-19-9KEGG DRUG
Citations