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O-Methyl Dolutegravir Ring Open Chain

CAT: 1596-AR-D06079-01Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D06079-01Size:250 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2227442-13-7
Synonyms
(R) -N- (2,4-Difluorobenzyl) -2- (4-hydroxybutan-2-yl) -9-methoxy-1,8-dioxo-1,8-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxamide
Molecular Formula
C21H21F2N3O5
Molecular Weight
433.41
API Name
Dolutegravir

Chemical Information

N-[(2,4-difluorophenyl)methyl]-2-[(2R)-4-hydroxybutan-2-yl]-9-methoxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide
CAS Number2227442-13-7
PubChem CID146300644
IUPAC NameN-[(2,4-difluorophenyl)methyl]-2-[(2R)-4-hydroxybutan-2-yl]-9-methoxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide
Molecular FormulaC21H21F2N3O5
Molecular Weight433.4
XLogP1.7
Topological Polar Surface Area99.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity841
SMILES
C[C@H](CCO)N1C=CN2C=C(C(=O)C(=C2C1=O)OC)C(=O)NCC3=C(C=C(C=C3)F)F
InChI
InChI=1S/C21H21F2N3O5/c1-12(5-8-27)26-7-6-25-11-15(18(28)19(31-2)17(25)21(26)30)20(29)24-10-13-3-4-14(22)9-16(13)23/h3-4,6-7,9,11-12,27H,5,8,10H2,1-2H3,(H,24,29)/t12-/m1/s1
InChIKey
GTVZTCGZPZBVMB-GFCCVEGCSA-N
Chemical Structure
2D Structure
2D structure of N-[(2,4-difluorophenyl)methyl]-2-[(2R)-4-hydroxybutan-2-yl]-9-methoxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide
CAS: 2227442-13-7
CID: 146300644
Formula: C21H21F2N3O5
MW: 433.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight433.4
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass433.14492710
Monoisotopic Mass433.14492710
Topological Polar Surface Area99.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity841
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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