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Baloxavir-d4

CAT: 0804-HY-W751835Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W751835Size:1 mg
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Description
Baloxavir-d4 (Baloxavir acid-d4; S-033447-d4) is the deuterium-labeled Baloxavir. Baloxavir-d4 (Baloxavir-d4 acid), derived from the proagent Baloxavir-d4 marboxil, is a first-in-class, potent and selective cap-dependent endonuclease (CEN) inhibitor within the polymerase PA subunit of influenza A and B viruses. Baloxavir-d4 inhibits viral RNA transcription and replication and has potently antiviral activity[1][2].
CAS Number
2415027-80-2
Product Name Alternative
Baloxavir acid-d4; S-033447-d4
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others; Cancer
Purity
99.27
Solubility
10 mM in DMSO
Smiles
FC1=C(C(CSC2=C3C=CC=C2)=C([C@@H]3N4[C@]5(N(C(C6=C(C(C=CN64)=O)O)=O)C([2H])(C([2H])(OC5)[2H])[2H])[H])C=C1)F
Molecular Formula
C24H15D4F2N3O4S
Molecular Weight
487.51
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Baloxavir-d4
CAS Number2415027-80-2
PubChem CID169450565
IUPAC Name(3R)-6,6,7,7-tetradeuterio-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 FormulaC24H19F2N3O4S
Molecular Weight487.5
XLogP3.6
Topological Polar Surface Area98.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count1
Heavy Atom Count34
Formal Charge0
Complexity932
SMILES
[2H]C1(C(OC[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)([2H])[2H])[2H]
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/i9D2,10D2
InChIKey
FIDLLEYNNRGVFR-KZRIHOBTSA-N
Chemical Structure
2D Structure
2D structure of Baloxavir-d4
CAS: 2415027-80-2
CID: 169450565
Formula: C24H19F2N3O4S
MW: 487.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight487.5
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count1
Exact Mass487.13154058
Monoisotopic Mass487.13154058
Topological Polar Surface Area98.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity932
Isotope Atom Count4
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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B838753Baloxavir-d4
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