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Febuxostat-d7

CAT: 0931-TMIJ-0161-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TMIJ-0161-01Size:1 mg
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CAS Number
1285539-74-3
Target
Xanthine Oxidase
Related Pathways
Metabolism
Bioactivity
Febuxostat-d7 is a deuterated compound of Febuxostat. Febuxostat has a CAS number of 144060-53-7. Febuxostat is a xanthine oxidase Inhibitor.
Smiles
C1(OCC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C=CC(C2=NC(C)=C(C(O)=O)S2)=CC=1C#N
Molecular Formula
C16H9D7N2O3S
Molecular Weight
323.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Febuxostat-d7
CAS Number1285539-74-3
PubChem CID53354189
IUPAC Name2-[3-cyano-4-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Molecular FormulaC16H16N2O3S
Molecular Weight323.4
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])(COC1=C(C=C(C=C1)C2=NC(=C(S2)C(=O)O)C)C#N)C([2H])([2H])[2H]
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)/i1D3,2D3,9D
InChIKey
BQSJTQLCZDPROO-SCENNGIESA-N
Chemical Structure
2D Structure
2D structure of Febuxostat-d7
CAS: 1285539-74-3
CID: 53354189
Formula: C16H16N2O3S
MW: 323.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight323.4
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass323.13210077
Monoisotopic Mass323.13210077
Topological Polar Surface Area111 Ų
Heavy Atom Count22
Formal Charge0
Complexity448
Isotope Atom Count7
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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Alternative Products

CatalogName
KBC53974-01Febuxostat-d7
A5926-5Febuxostat

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