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Febuxostat D9

CAT: 0931-T11270-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T11270-01Size:1 mg
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CAS Number
1246819-50-0
Target
Xanthine Oxidase
Related Pathways
Metabolism
Bioactivity
Febuxostat D9 is deuterium labeled Febuxostat, which is a selective xanthine oxidase inhibitor with Ki of 0.6 nM.
Smiles
C(O)(=O)C=1SC(=NC1C)C2=CC(C#N)=C(OC(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])[2H])([2H])[2H])C=C2
Molecular Formula
C16H16N2O3S
Molecular Weight
325.43
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Febuxostat-d9
CAS Number1246819-50-0
PubChem CID49849690
IUPAC Name2-[3-cyano-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Molecular FormulaC16H16N2O3S
Molecular Weight325.4
XLogP3.9
Topological Polar Surface Area111
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count22
Formal Charge0
Complexity448
SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])OC1=C(C=C(C=C1)C2=NC(=C(S2)C(=O)O)C)C#N
InChI
InChI=1S/C16H16N2O3S/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)/i1D3,2D3,8D2,9D
InChIKey
BQSJTQLCZDPROO-KIROAFHOSA-N
Chemical Structure
2D Structure
2D structure of Febuxostat-d9
CAS: 1246819-50-0
CID: 49849690
Formula: C16H16N2O3S
MW: 325.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight325.4
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass325.14465426
Monoisotopic Mass325.14465426
Topological Polar Surface Area111 Ų
Heavy Atom Count22
Formal Charge0
Complexity448
Isotope Atom Count9
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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