Chemical identity

Dolutegravir (S,R)-Isomer / Dolutegravir Enantiomer

CAS 1309560-49-3 · C20H19F2N3O5

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-13300
PubChem CID66594067
NameDolutegravir (S,R)-Isomer / Dolutegravir Enantiomer
CAS RN1309560-49-3
Molecular formulaC20H19F2N3O5
Molecular weight419.38 g/mol
IUPAC name(4S,12aR)-N-(2,4-Difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide
InChIKeyRHWKPHLQXYSBKR-ZUZCIYMTSA-N

02Structure identifiers

2D structurePubChem CID 66594067
2D structure: Dolutegravir (S,R)-Isomer / Dolutegravir Enantiomer, CAS 1309560-49-3
Structure of Dolutegravir (S,R)-Isomer / Dolutegravir Enantiomer (CAS 1309560-49-3). LazyChem record. Source identity: PubChem CID 66594067. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC20H19F2N3O5
InChIKeyRHWKPHLQXYSBKR-ZUZCIYMTSA-N
Ring count4
Defined stereocentres2
Unassigned stereocentres0
SMILESC[C@H]1CCO[C@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O
InChIInChI=1S/C20H19F2N3O5/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)/t10-,15+/m0/s1

03Stereochemistry

The published structure contains 2 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres22D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4Before symmetry reduction

Published same-connectivity configurations

3 records

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESCAS 1309560-49-3 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 1309560-49-3 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Dolutegravir

View API and impurity family

Other names

  • Dolutegravir (S,R)-Isomer
  • Dolutegravir Enantiomer
  • dolutegravir S,R
  • (4S,12aR)-N-((2,4-Difluorophenyl)methyl)-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-2H-pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide
  • UNII-S3BN9Q9EHW
  • (3R,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
  • 2H-Pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide, N-((2,4-difluorophenyl)methyl)-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-, (4S,12aR)-
  • Dolutegravir Impurity 2
  • 2H-Pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide, N-[(2,4-difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-, (4S,12aR)-

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources