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Benfooxythiamine

CAT: 0013-GTR19250042-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19250042-02Size:10 mg
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Description
Benfooxythiamine is a transketolase (TKT) inhibitor with demonstrated antiviral activity against SARS-CoV-2 in vitro. Its mechanism, which involves suppression of viral replication and synergy with glycolysis inhibitors like 2DG, makes it a relevant tool for research in virology and host-directed antiviral therapy.
CAS Number
909542-99-0
Field of Research
Infectious Disease & Virology, Metabolism Research
Smiles
C (N (C (=C (SC (=O) C1=CC=CC=C1) CCOP (=O) (O) O) C) C=O) C=2C (=O) NC (C) =NC2
Molecular Formula
C19H22N3O7PS
Molecular Weight
467.433
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

S-[2-[formyl-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]amino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate
CAS Number909542-99-0
PubChem CID91081652
IUPAC NameS-[2-[formyl-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]amino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate
Molecular FormulaC19H22N3O7PS
Molecular Weight467.4
XLogP-0.5
Topological Polar Surface Area171
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count31
Formal Charge0
Complexity843
SMILES
CC1=NC=C(C(=O)N1)CN(C=O)C(=C(CCOP(=O)(O)O)SC(=O)C2=CC=CC=C2)C
InChI
InChI=1S/C19H22N3O7PS/c1-13(22(12-23)11-16-10-20-14(2)21-18(16)24)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H,20,21,24)(H2,26,27,28)
InChIKey
HHFQOTOPINPXOW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of S-[2-[formyl-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]amino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate
CAS: 909542-99-0
CID: 91081652
Formula: C19H22N3O7PS
MW: 467.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight467.4
XLogP3-0.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass467.09160822
Monoisotopic Mass467.09160822
Topological Polar Surface Area171 Ų
Heavy Atom Count31
Formal Charge0
Complexity843
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T204625-01Benfooxythiamine

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