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Baloxavir Marboxil Impurity 92

CAT: 1299-RM-B011603-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B011603-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1985606-40-3
Synonyms
(((R) -12- ((S) -8-fluoro-6,11-dihydrodibenzo[b, e]thiepin-11-yl) -6,8-dioxo-3,4,6,8,12,12a-hexahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-yl) oxy) methyl methyl carbonate
Molecular Formula
C27H24FN3O7S
Molecular Weight
553.56
Target Alternative Name
Baloxavir Marboxil
Product Name Synonym
(((R) -12- ((S) -8-fluoro-6,11-dihydrodibenzo[b, e]thiepin-11-yl) -6,8-dioxo-3,4,6,8,12,12a-hexahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-yl) oxy) methyl methyl carbonate

Chemical Information

(((R)-12-((S)-8-Fluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl)-6,8-dioxo-3,4,6,8,12,12a-hexahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-yl)oxy)methyl methyl carbonate
CAS Number1985606-40-3
PubChem CID134464670
IUPAC Name[(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
Molecular FormulaC27H24FN3O7S
Molecular Weight553.6
XLogP3.7
Topological Polar Surface Area123
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count39
Formal Charge0
Complexity1060
SMILES
COC(=O)OCOC1=C2C(=O)N3CCOC[C@H]3N(N2C=CC1=O)[C@H]4C5=C(CSC6=CC=CC=C46)C=C(C=C5)F
InChI
InChI=1S/C27H24FN3O7S/c1-35-27(34)38-15-37-25-20(32)8-9-30-24(25)26(33)29-10-11-36-13-22(29)31(30)23-18-7-6-17(28)12-16(18)14-39-21-5-3-2-4-19(21)23/h2-9,12,22-23H,10-11,13-15H2,1H3/t22-,23+/m1/s1
InChIKey
VUYRUGKFWDSBKD-PKTZIBPZSA-N
Chemical Structure
2D Structure
2D structure of (((R)-12-((S)-8-Fluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl)-6,8-dioxo-3,4,6,8,12,12a-hexahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-yl)oxy)methyl methyl carbonate
CAS: 1985606-40-3
CID: 134464670
Formula: C27H24FN3O7S
MW: 553.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight553.6
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass553.13189945
Monoisotopic Mass553.13189945
Topological Polar Surface Area123 Ų
Heavy Atom Count39
Formal Charge0
Complexity1060
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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