Metabolite R-6-Hydroxywarfarin
- Name
- R-6-Hydroxywarfarin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 3H8AEG6204
- CAS number
- Not Available
- Weight
- Average: 324.332
Monoisotopic: 324.099773615 - Chemical Formula
- C19H16O5
- InChI Key
- IQWPEJBUOJQPDE-CQSZACIVSA-N
- InChI
- InChI=1S/C19H16O5/c1-11(20)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(21)7-8-16(15)24-19(17)23/h2-8,10,14,21-22H,9H2,1H3/t14-/m1/s1
- IUPAC Name
- 4,6-dihydroxy-3-[(1R)-3-oxo-1-phenylbutyl]-2H-chromen-2-one
- SMILES
- [H][C@@](CC(C)=O)(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC(O)=C2
- Reactions
- Warfarin R-6-Hydroxywarfarin
- R-6-Hydroxywarfarin R-6-Hydroxywarfarin sulfate
- Warfarin R-6-Hydroxywarfarin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.9801046 predictedDarkChem Lite v0.1.0 [M-H]- 174.66267 predictedDeepCCS 1.0 (2019) [M+H]+ 189.4478046 predictedDarkChem Lite v0.1.0 [M+H]+ 177.02069 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.8114046 predictedDarkChem Lite v0.1.0 [M+Na]+ 183.7008 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013883
- ChemSpider
- 48060806
- ChEBI
- 175131
- ChEMBL
- CHEMBL3544535
- ZINC
- ZINC000005196641
- Predicted Properties
Property Value Source Water Solubility 0.0293 mg/mL ALOGPS logP 2.88 ALOGPS logP 2.44 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 5.31 Chemaxon pKa (Strongest Basic) -5.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.83 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 88.84 m3·mol-1 Chemaxon Polarizability 32.99 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon