CHEBI:76007 - dolutegravir sodium

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name dolutegravir sodium
Definition An organic sodium salt that is the monosodium salt of dolutegravir. Used for treatment of HIV-1.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Wikipedia License
Waiting for wikipedia content
Read full article at Wikipedia
Formula C20H18F2N3NaO5
Net Charge 0
Average Mass 441.36060
Monoisotopic Mass 441.11122
InChI InChI=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
SMILES [Na+].C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12
Roles Classification
Biological Role(s): 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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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)
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 Sources
GSK 1349572A ChemIDplus
GSK1349572A ChemIDplus
Brand Name Source
Tivicay ChemIDplus
Manual Xrefs Databases
Dolutegravir Wikipedia
View more database links
Registry Numbers Types Sources
1051375-19-9 CAS Registry Number KEGG DRUG
1051375-19-9 CAS Registry Number ChemIDplus
20386344 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
24081387 PubMed citation Europe PMC
Last Modified
21 October 2013