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Febuxostat sodium

CAT: 0013-GTR19187504-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19187504-01Size:25 mg
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Description
Febuxostat sodium (TEI-6720) is a potent, non-purine, and selective xanthine oxidase inhibitor with a Ki of 0.6 nM. It is widely used in preclinical research for hyperuricemia and gout, demonstrating efficacy in both in vitro enzymatic assays and in vivo animal models of the disease.
CAS Number
1140907-13-6
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
[Na+].CC (C) COc1ccc (cc1C#N) -c1nc (C) c (s1) C ([O-]) =O
Molecular Formula
C16H15N2NaO3S
Molecular Weight
338.36
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Febuxostat (sodium)
CAS Number1140907-13-6
PubChem CID53372975
IUPAC Namesodium 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
Molecular FormulaC16H15N2NaO3S
Molecular Weight338.4
Topological Polar Surface Area114
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity454
SMILES
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)[O-].[Na+]
InChI
InChI=1S/C16H16N2O3S.Na/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20;/h4-6,9H,8H2,1-3H3,(H,19,20);/q;+1/p-1
InChIKey
CNBCRDKBNDTWPM-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Febuxostat (sodium)
CAS: 1140907-13-6
CID: 53372975
Formula: C16H15N2NaO3S
MW: 338.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight338.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass338.07010780
Monoisotopic Mass338.07010780
Topological Polar Surface Area114 Ų
Heavy Atom Count23
Formal Charge0
Complexity454
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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