Metabolite Febuxostat acyl-glucuronide

Name

Febuxostat acyl-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 492.5
Monoisotopic: 492.120251535

Chemical Formula

C₂₂H₂₄N₂O₉S

InChI Key

ZRXRMGPMLDOOKN-ZBBBXHFUSA-N

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

IUPAC Name

(2S,3S,4S,5R)-6-{2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CC(C)COC1=C(C=C(C=C1)C1=NC(C)=C(S1)C(=O)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C#N

Reactions

Febuxostat

Febuxostat acyl-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9002100000-ffd9701733e27ed0ae73
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00r6-0091100000-bba7d22544a3767ed889
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-2091200000-552a57b0d546d206e9c2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00rl-0262900000-759926eaf7b89c6645e6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05mx-1273900000-fa1c21a542f293a24754
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0292200000-5d2356d5e068689b2cf9

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	203.48732	predicted	DeepCCS 1.0 (2019)
[M+H]+	205.31221	predicted	DeepCCS 1.0 (2019)
[M+Na]+	211.73424	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 68054465

Predicted Properties

Property	Value	Source
logP	1.77	Chemaxon
pKa (Strongest Acidic)	3.57	Chemaxon
pKa (Strongest Basic)	0.34	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	179.43 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	126.23 m³·mol^-1	Chemaxon
Polarizability	50.02 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Febuxostat acyl-glucuronide

Structure for Febuxostat acyl-glucuronide

Collision Cross Sections (CCS)