Baloxavir 100mg

CAT: 0628-A18901-100Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0628-A18901-100Size:100 mg

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CAS Number

1985605-59-1

Chemical Information

Baloxavir

Baloxavir is under investigation in clinical trial NCT04327791 (Combination Therapy With Baloxavir and Oseltamavir 1 for Hospitalized Patients With Influenza (The COMBO Trial 1)).

CAS Number	1985605-59-1
PubChem CID	124081876
IUPAC Name	(3R)-2-[(11S)-7,8-difluoro-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 Formula	C24H19F2N3O4S
Molecular Weight	483.5
XLogP	3.6
Topological Polar Surface Area	98.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	1
Heavy Atom Count	34
Formal Charge	0
Complexity	932

SMILES

C1COC[C@@H]2N1C(=O)C3=C(C(=O)C=CN3N2[C@H]4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F)O

InChI

InChI=1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2/t19-,21+/m1/s1

InChIKey

FIDLLEYNNRGVFR-CTNGQTDRSA-N

Chemical Structure

2D Structure

CAS: 1985605-59-1

CID: 124081876

Formula: C24H19F2N3O4S

MW: 483.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	483.5
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	1
Exact Mass	483.10643359
Monoisotopic Mass	483.10643359
Topological Polar Surface Area	98.6 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	932
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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BA2004-50	Baloxavir
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Baloxavir 100mg

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