Baloxavir Marboxil
[(3R)-2-[(11S)-7,8-difluoro-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 Identity
Baloxavir Marboxil
[(3R)-2-[(11S)-7,8-difluoro-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
PubChem CID: 124081896
2D Structure
Properties
C27H23F2N3O7S
Molecular Formula
571.60
Molecular Weight
g/mol
571.1225
Exact Mass
Da
3.8
XLogP
Drug-like (Lipinski: < 5)
123
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
12
H-Bond Acceptors
1090
Complexity
SMILES
Canonical SMILES
SMILES: COC(=O)OCOC1=C2C(=O)N3CCOCC3N(N2C=CC1=O)C4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)FIsomeric SMILES
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)FSynonyms(20)
Baloxavir marboxil1985606-14-1XofluzaS-033188505CXM6OHG[(3R)-2-[(11S)-7,8-difluoro-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 carbonateDTXSID601027758(((12aR)-12-((11S)-7,8-Difluoro-6,11-dihydrodibenzo(b,E)thiepin-11-yl)-6,8-dioxo-3,4,6,8,12,12ahexahydro-1H-(1,4)oxazino(3,4-C)pyrido(2,1-F)(1,2,4)triazin-7-yl)oxy)methyl methyl carbonateCarbonic acid, (((12aR)-12-((11S)-7,8-difluoro-6,11-dihydrodibenzo(b,E)thiepin-11-yl)-3,4,6,8,12,12a-hexahydro-6,8-dioxo-1H-(1,4)oxazino(3,4-C)pyrido(2,1-F)(1,2,4)triazin-7-yl)oxy)methyl methyl ester({(12aR)-12-[(11S)-7,8-difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-6,8-dioxo-3,4,6,8,12,12ahexahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-yl}oxy)methyl methyl carbonate((3R)-2-((11S)-7,8-difluoro-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 carbonatebaloxavirum marboxilumRefChem:56255J05AX25DTXCID301513437
Data from PubChem (NCBI)
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