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Desdifluoro Dolutegravir

CAT: 0572-TRC-D290955-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D290955-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2244161-71-3
Synonyms
2H-Pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide, 3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-N-(phenylmethyl)-, (4R,12aS)-; GSK 2968451A
Hazard Statement
Causes skin irritation
Smiles
C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccccc4)C(=O)C(=C3C(=O)N12)O
Molecular Formula
C20 H21 N3 O5
Molecular Weight
383.4
InChI
InChI=1S/C20H21N3O5/c1-12-7-8-28-15-11-22-10-14(17(24)18(25)16(22)20(27)23(12)15)19(26)21-9-13-5-3-2-4-6-13/h2-6,10,12,15,25H,7-9,11H2,1H3,(H,21,26)/t12-,15+/m1/s1
Additionnal Information
IUPAC name: (4R,12aS)-N-benzyl-7-hydroxy-4-methyl-6,8-dioxo-3,4,12,12a-tetrahydro-2H-pyrido[5,6]pyrazino[2,6-b][1,3]oxazine-9-carboxamide
Shipping Conditions
Room Temperature

Chemical Information

Desdifluoro dolutegravir
CAS Number2244161-71-3
PubChem CID145133275
IUPAC Name(3S,7R)-N-benzyl-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
Molecular FormulaC20H21N3O5
Molecular Weight383.4
XLogP2.2
Topological Polar Surface Area99.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity753
SMILES
C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=CC=CC=C4)O
InChI
InChI=1S/C20H21N3O5/c1-12-7-8-28-15-11-22-10-14(17(24)18(25)16(22)20(27)23(12)15)19(26)21-9-13-5-3-2-4-6-13/h2-6,10,12,15,25H,7-9,11H2,1H3,(H,21,26)/t12-,15+/m1/s1
InChIKey
HZVKFSFDIFAQFP-DOMZBBRYSA-N
Chemical Structure
2D Structure
2D structure of Desdifluoro dolutegravir
CAS: 2244161-71-3
CID: 145133275
Formula: C20H21N3O5
MW: 383.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight383.4
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass383.14812078
Monoisotopic Mass383.14812078
Topological Polar Surface Area99.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity753
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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