Metabolite N-Desmethyl-ortho-O-sulfate rosiglitazone
- Name
- N-Desmethyl-ortho-O-sulfate rosiglitazone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 439.463
Monoisotopic: 439.050791293 - Chemical Formula
- C17H17N3O7S2
- InChI Key
- HOMPAUSQZJYDFA-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H17N3O7S2/c21-16-14(28-17(22)20-16)10-11-3-5-12(6-4-11)26-9-8-19-15-13(2-1-7-18-15)27-29(23,24)25/h1-7,14H,8-10H2,(H,18,19)(H,20,21,22)(H,23,24,25)
- IUPAC Name
- {2-[(2-{4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}ethyl)amino]pyridin-3-yl}oxidanesulfonic acid
- SMILES
- OS(=O)(=O)OC1=C(NCCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)N=CC=C1
- Reactions
- Rosiglitazone N-Desmethylrosiglitazone
- N-Desmethylrosiglitazone N-Desmethyl-ortho-hydroxy rosiglitazone
- N-Desmethyl-ortho-hydroxy rosiglitazone N-Desmethyl-ortho-O-sulfate rosiglitazone
- N-Desmethylrosiglitazone N-Desmethyl-para-hydroxy rosiglitazone
- N-Desmethyl-para-hydroxy rosiglitazone N-Desmethyl para-O-sulfate rosiglitazone
- N-Desmethylrosiglitazone N-Desmethyl glucuronide rosiglitazone
- N-Desmethylrosiglitazone N-Desmethyl-ortho-hydroxy rosiglitazone
- Rosiglitazone N-Desmethylrosiglitazone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 206.8535657 predictedDarkChem Lite v0.1.0 [M-H]- 189.56128 predictedDeepCCS 1.0 (2019) [M+H]+ 207.7506657 predictedDarkChem Lite v0.1.0 [M+H]+ 191.9193 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.8912657 predictedDarkChem Lite v0.1.0 [M+Na]+ 198.60771 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060837
- ChemSpider
- 35031799
- ChEBI
- 169854
- Predicted Properties
Property Value Source Water Solubility 0.0245 mg/mL ALOGPS logP 1.04 ALOGPS logP -1 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) -2.6 Chemaxon pKa (Strongest Basic) 5.36 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 143.92 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 105.53 m3·mol-1 Chemaxon Polarizability 41.99 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