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4-Defluoro Dolutegravir

CAT: 0572-TRC-D228820-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D228820-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1863916-87-3
Synonyms
(4R,12aS)-N-[(2-Fluorophenyl)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; GSK 2968452A
Hazard Statement
Causes skin irritation; UN number: UN3077; Packing Group: III
Smiles
C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccccc4F)C(=O)C(=C3C(=O)N12)O
Molecular Formula
C20 H20 F N3 O5
Molecular Weight
401.39
InChI
InChI=1S/C20H20FN3O5/c1-11-6-7-29-15-10-23-9-13(17(25)18(26)16(23)20(28)24(11)15)19(27)22-8-12-4-2-3-5-14(12)21/h2-5,9,11,15,26H,6-8,10H2,1H3,(H,22,27)/t11-,15+/m1/s1

Chemical Information

4-Defluoro dolutegravir
CAS Number1863916-87-3
PubChem CID155491163
IUPAC Name(3S,7R)-N-[(2-fluorophenyl)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 FormulaC20H20FN3O5
Molecular Weight401.4
XLogP2.3
Topological Polar Surface Area99.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity795
SMILES
C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=CC=CC=C4F)O
InChI
InChI=1S/C20H20FN3O5/c1-11-6-7-29-15-10-23-9-13(17(25)18(26)16(23)20(28)24(11)15)19(27)22-8-12-4-2-3-5-14(12)21/h2-5,9,11,15,26H,6-8,10H2,1H3,(H,22,27)/t11-,15+/m1/s1
InChIKey
XBOHLWYCZARIPT-ABAIWWIYSA-N
Chemical Structure
2D Structure
2D structure of 4-Defluoro dolutegravir
CAS: 1863916-87-3
CID: 155491163
Formula: C20H20FN3O5
MW: 401.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight401.4
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass401.13869891
Monoisotopic Mass401.13869891
Topological Polar Surface Area99.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity795
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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434156(4S,12aS) -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-carboxylic Acid (Dolutegravir Impurity)
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