CHEBI:76007 - dolutegravir sodium

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ChEBI Name dolutegravir sodium
ChEBI ID CHEBI:76007
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.
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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
InChIKey UGWJRRXTMKRYNK-VSLILLSYSA-M
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.
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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)
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 Sources
GSK 1349572A ChemIDplus
GSK1349572A ChemIDplus
Brand Name Source
Tivicay ChemIDplus
Manual Xrefs Databases
D10113 KEGG DRUG
Dolutegravir Wikipedia
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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