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CHEBI:172961 - bictegravir sodium

ChEBI IDCHEBI:172961
ChEBI Namebictegravir sodium
Stars
DefinitionAn organic sodium salt that is the monosodium salt of bictegravir. Used for treatment of HIV-1.
Last Modified21 May 2021
SubmitterAdnan
DownloadsMolfile
FormulaC21H17F3N3O5.Na
Net Charge0
Average Mass471.367
Monoisotopic Mass471.10180
SMILES[H][C@@]12CC[C@@]([H])(C1)N1C(=O)c3c([O-])c(=O)c(C(=O)NCc4c(F)cc(F)cc4F)cn3C[C@@]1([H])O2.[Na+]
InChIInChI=1S/C21H18F3N3O5.Na/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28;/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30);/q;+1/p-1/t10-,11+,16+;/m0./s1
InChIKeyWJNFBIVCQMPPJC-FQYDJHLKSA-M
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)
bictegravir sodium (CHEBI:172961) has part bictegravir(1−) (CHEBI:172960)
bictegravir sodium (CHEBI:172961) has role HIV-1 integrase inhibitor (CHEBI:67268)
bictegravir sodium (CHEBI:172961) is a organic sodium salt (CHEBI:38700)
IUPAC Name 
sodium (2R,5S,13aR)-7,9-dioxo-10-[(2,4,6-trifluorobenzyl)carbamoyl]-2,3,4,5,7,9,13,13a-octahydro-2,5-methanopyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazepin-8-olate
Manual XrefsDatabases
DBSALT002077DrugBank
D10910KEGG DRUG
48772870ChemSpider
Registry NumbersSources
CAS:1807988-02-8ChemIDplus
Citations