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> Main
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.
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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.
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
)
IUPAC Name
sodium (4
R
,12a
S
)-
9-
[(2,4-
difluorobenzyl)carbamoyl]-
4-
methyl-
6,8-
dioxo-
3,4,6,8,12,12a-
hexahydro-
2
H
-
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
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
Type
Source
24081387
PubMed citation
Europe PMC
Last Modified
21 October 2013