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Febuxostat Impurity 89

CAT: 1299-RM-F022509-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-F022509-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1351692-92-6
Synonyms
(2S,3S,4S,5R,6S) -6- ((2- (3-cyano-4-isobutoxyphenyl) -4-methylthiazole-5-carbonyl) oxy) -3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
Molecular Formula
C22H24N2O9S
Molecular Weight
492.5
Target Alternative Name
Febuxostat
Product Name Synonym
(2S,3S,4S,5R,6S) -6- ((2- (3-cyano-4-isobutoxyphenyl) -4-methylthiazole-5-carbonyl) oxy) -3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid

Chemical Information

Febuxostat Acyl Glucuronide
CAS Number1351692-92-6
PubChem CID71316713
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC22H24N2O9S
Molecular Weight492.5
XLogP2.3
Topological Polar Surface Area208
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity790
SMILES
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C22H24N2O9S/c1-9(2)8-31-13-5-4-11(6-12(13)7-23)19-24-10(3)18(34-19)21(30)33-22-16(27)14(25)15(26)17(32-22)20(28)29/h4-6,9,14-17,22,25-27H,8H2,1-3H3,(H,28,29)/t14-,15-,16+,17-,22-/m0/s1
InChIKey
ZRXRMGPMLDOOKN-FVMGUFKOSA-N
Chemical Structure
2D Structure
2D structure of Febuxostat Acyl Glucuronide
CAS: 1351692-92-6
CID: 71316713
Formula: C22H24N2O9S
MW: 492.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight492.5
XLogP32.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass492.12025152
Monoisotopic Mass492.12025152
Topological Polar Surface Area208 Ų
Heavy Atom Count34
Formal Charge0
Complexity790
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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