Metabolite 6-Hydroxymethyletoricoxib glucuronide

Name

6-Hydroxymethyletoricoxib glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 550.965
Monoisotopic: 550.081278741

Chemical Formula

C₂₄H₂₃ClN₂O₉S

InChI Key

UJWKCNOGFMSHNK-NDUFDKTRSA-N

InChI

InChI=1S/C24H23ClN2O9S/c1-37(33,34)16-6-3-12(4-7-16)17-8-14(25)10-27-18(17)13-2-5-15(26-9-13)11-35-24-21(30)19(28)20(29)22(36-24)23(31)32/h2-10,19-22,24,28-30H,11H2,1H3,(H,31,32)/t19-,20-,21+,22-,24?/m1/s1

IUPAC Name

(2R,3R,4R,5S)-6-{[5-chloro-3-(4-methanesulfonylphenyl)-[2,3'-bipyridin]-6'-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C1=C(N=CC(Cl)=C1)C1=CN=C(COC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C=C1

Reactions

Etoricoxib

6-Hydroxymethyletoricoxib

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009020000-2eeaa62f10c1f32185df
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004j-1902040000-6bc947bd2a5f20de9f00
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kai-0002590000-e6800f9ebc06a5e73027
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-8502930000-78f8577c8fc3a2161b90
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ou-2023910000-ec52a5a19a802148a057
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-009x-4119310000-fb8d4e251de79e600065

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	211.82129	predicted	DeepCCS 1.0 (2019)
[M+H]+	213.74782	predicted	DeepCCS 1.0 (2019)
[M+Na]+	219.49661	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.212 mg/mL	ALOGPS
logP	1.4	ALOGPS
logP	-0.018	Chemaxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.54	Chemaxon
pKa (Strongest Basic)	2.64	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	176.37 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	129.03 m³·mol^-1	Chemaxon
Polarizability	53.14 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 6-Hydroxymethyletoricoxib glucuronide

Structure for 6-Hydroxymethyletoricoxib glucuronide

Collision Cross Sections (CCS)