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Dolutegravir SR Isomer

CAT: 1596-AR-D02131-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D02131-01Size:10 Units
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CAS Number
1309560-49-3
Synonyms
(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; Dolutegravir Enantiomer Impurity; (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
Molecular Formula
C20H19F2N3O5
Molecular Weight
419.38
API Name
Dolutegravir

Chemical Information

dolutegravir S,R
CAS Number1309560-49-3
PubChem CID66594067
IUPAC Name(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
Molecular FormulaC20H19F2N3O5
Molecular Weight419.4
XLogP2.4
Topological Polar Surface Area99.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity829
SMILES
C[C@H]1CCO[C@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O
InChI
InChI=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
InChIKey
RHWKPHLQXYSBKR-ZUZCIYMTSA-N
Chemical Structure
2D Structure
2D structure of dolutegravir S,R
CAS: 1309560-49-3
CID: 66594067
Formula: C20H19F2N3O5
MW: 419.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight419.4
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass419.12927704
Monoisotopic Mass419.12927704
Topological Polar Surface Area99.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity829
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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AR-D06115-01O-Methyl Dolutegravir (4R,12aS) Isomer
AR-G01565-01Glycopyrrolate Impurity I (Mixture of RS-Isomer and SR-Isomer)
AR-G01570-01Glycopyrrolate Impurity I (SR-Isomer)
AR-G02694-01Glycopyrronium Bromide EP Impurity I Bromide (SR-Isomer) (Glycopyrrolate USP Related Compound I (SR-Isomer) )
AR-D02115-01Dolutegravir
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AR-D06091-01Dolutegravir Sodium

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CatalogName
T71009-01Dolutegravir SR Isomer
HEC28929-01Dolutegravir RR isomer
TRC-D528827-25MGDolutegravir-d3 SR Isomer
TRC-D528822-25MGDolutegravir-d3 RR Isomer
TRC-D241160-100MGDolutegravir Sodium SR Isomer
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