Metabolite Torasemide M1 (hydroxytorsemide)
- Name
- Torasemide M1 (hydroxytorsemide)
- Description
- Not Available
- Structure
Structure for Torasemide M1 (hydroxytorsemide)
- Synonyms
- Not Available
- UNII
- JP35BY96VZ
- CAS number
- Not Available
- Weight
- Average: 364.419
Monoisotopic: 364.120525838 - Chemical Formula
- C16H20N4O4S
- InChI Key
- WCYVLAMJCQZUCR-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22)
- IUPAC Name
- 1-[(4-{[3-(hydroxymethyl)phenyl]imino}-1,4-dihydropyridin-3-yl)sulfonyl]-3-(propan-2-yl)urea
- SMILES
- CC(C)NC(=O)NS(=O)(=O)C1=CNC=CC1=NC1=CC=CC(CO)=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 196.1811343 predictedDarkChem Lite v0.1.0 [M-H]- 205.6122214 predictedDarkChem Lite v0.1.0 [M-H]- 184.11176 predictedDeepCCS 1.0 (2019) [M+H]+ 196.9439343 predictedDarkChem Lite v0.1.0 [M+H]+ 206.8103214 predictedDarkChem Lite v0.1.0 [M+H]+ 186.46976 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.8011343 predictedDarkChem Lite v0.1.0 [M+Na]+ 205.4976214 predictedDarkChem Lite v0.1.0 [M+Na]+ 193.48698 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060982
- ChemSpider
- 29790247
- ChEBI
- 155897
- ZINC
- ZINC000034303655
- Predicted Properties
Property Value Source Water Solubility 0.0898 mg/mL ALOGPS logP 0.49 ALOGPS logP 0.86 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 4.44 Chemaxon pKa (Strongest Basic) 3.75 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 119.89 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 97.63 m3·mol-1 Chemaxon Polarizability 36.63 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon