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Dolutegravir RR Isomer

CAT: 0013-GTR19208962-01Size: 25 mgDry Ice: NoHazardous: No
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Description
Dolutegravir RR Isomer is a stereoisomer of Dolutegravir, a potent second-generation HIV-1 integrase strand transfer inhibitor. It is used in research to study antiviral mechanisms and resistance, with applications in both in vitro assays using cell lines like MT-4 and in vivo pharmacological models.
CAS Number
1357289-29-2
Field of Research
Pharmacology & Drug Discovery
Smiles
O=C1C=2N (C[C@@]3 (N1[C@H] (C) CCO3) [H]) C=C (C (NCC4=C (F) C=C (F) C=C4) =O) C (=O) C2O
Molecular Formula
C20H19F2N3O5
Molecular Weight
419.38
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-Epi-dolutegravir
CAS Number1357289-29-2
PubChem CID117853640
IUPAC Name(3R,7R)-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-/m1/s1
InChIKey
RHWKPHLQXYSBKR-MEBBXXQBSA-N
Chemical Structure
2D Structure
2D structure of 4-Epi-dolutegravir
CAS: 1357289-29-2
CID: 117853640
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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