Metabolite 5'-Hydroxypiroxicam

Name
5'-Hydroxypiroxicam
Description
Not Available
Structure
Synonyms
Not Available
UNII
XBG963W8BL
CAS number
Not Available
Weight
Average: 347.346
Monoisotopic: 347.057591231
Chemical Formula
C15H13N3O5S
InChI Key
CCKOORANQAQKKV-UHFFFAOYSA-N
InChI
InChI=1S/C15H13N3O5S/c1-18-13(15(21)17-12-7-6-9(19)8-16-12)14(20)10-4-2-3-5-11(10)24(18,22)23/h2-8,19-20H,1H3,(H,16,17,21)
IUPAC Name
4-hydroxy-N-(5-hydroxypyridin-2-yl)-2-methyl-1,1-dioxo-2H-1lambda6,2-benzothiazine-3-carboximidic acid
SMILES
CN1C(C(O)=NC2=NC=C(O)C=C2)=C(O)C2=CC=CC=C2S1(=O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-066r-1901000000-bca0ad1100e7a763c2c5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-0529000000-554a94a2aa7346e36776
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0019-0950000000-7cee6fe7cdb4e8d1c94e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06sr-4900000000-7be04b18f512b644b9e7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ds-0900000000-4b4bb14abe84da00a347
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2911000000-12ee8f8534af39f9b85c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-06rl-4910000000-c1af6e519b1d02ed9f43
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-180.6534184
predicted
DarkChem Lite v0.1.0
[M-H]-179.3561184
predicted
DarkChem Lite v0.1.0
[M-H]-172.7678
predicted
DeepCCS 1.0 (2019)
[M+H]+181.2044184
predicted
DarkChem Lite v0.1.0
[M+H]+180.1925184
predicted
DarkChem Lite v0.1.0
[M+H]+175.12584
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.9406184
predicted
DarkChem Lite v0.1.0
[M+Na]+178.9969184
predicted
DarkChem Lite v0.1.0
[M+Na]+181.87177
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0014096
ChemSpider
20129664
ChEBI
175413
ChEMBL
CHEMBL1217
ZINC
ZINC000005140767
Predicted Properties
PropertyValueSource
Water Solubility0.252 mg/mLALOGPS
logP1.71ALOGPS
logP0.87Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)2.74Chemaxon
pKa (Strongest Basic)4.43Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area123.32 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity89.78 m3·mol-1Chemaxon
Polarizability33.48 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon