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Baloxavir Marboxil Impurity 7

CAT: 1596-AR-B05938-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-B05938-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1985605-77-3
Synonyms
(R) -12- ((R) -7,8-difluoro-6,11-dihydrodibenzo[b, e]thiepin-11-yl-6,6,11-d3) -7-hydroxy-3,4,12,12a-tetrahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione
Molecular Formula
C24H20FN3O4S
Molecular Weight
465.50
API Name
Baloxavir marboxil

Chemical Information

(R)-12-((S)-7-Fluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl)-7-hydroxy-3,4,12,12a-tetrahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione
CAS Number1985605-77-3
PubChem CID134464609
IUPAC Name(3R)-2-[(11S)-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
Molecular FormulaC24H20FN3O4S
Molecular Weight465.5
XLogP3.5
Topological Polar Surface Area98.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count1
Heavy Atom Count33
Formal Charge0
Complexity897
SMILES
C1COC[C@@H]2N1C(=O)C3=C(C(=O)C=CN3N2[C@H]4C5=C(CSC6=CC=CC=C46)C(=CC=C5)F)O
InChI
InChI=1S/C24H20FN3O4S/c25-17-6-3-5-14-16(17)13-33-19-7-2-1-4-15(19)21(14)28-20-12-32-11-10-26(20)24(31)22-23(30)18(29)8-9-27(22)28/h1-9,20-21,30H,10-13H2/t20-,21+/m1/s1
InChIKey
LEQYOJZXHSOSPF-RTWAWAEBSA-N
Chemical Structure
2D Structure
2D structure of (R)-12-((S)-7-Fluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl)-7-hydroxy-3,4,12,12a-tetrahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione
CAS: 1985605-77-3
CID: 134464609
Formula: C24H20FN3O4S
MW: 465.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight465.5
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count1
Exact Mass465.11585546
Monoisotopic Mass465.11585546
Topological Polar Surface Area98.6 Ų
Heavy Atom Count33
Formal Charge0
Complexity897
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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