Metabolite 5,6-dihydroxythalidomide
- Name
- 5,6-dihydroxythalidomide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- QEA20YZ2JY
- CAS number
- Not Available
- Weight
- Average: 290.2283
Monoisotopic: 290.053886062 - Chemical Formula
- C13H10N2O6
- InChI Key
- JBCNYDFXFUMCRO-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H10N2O6/c16-8-3-5-6(4-9(8)17)13(21)15(12(5)20)7-1-2-10(18)14-11(7)19/h3-4,7,16-17H,1-2H2,(H,14,18,19)
- IUPAC Name
- 2-(2,6-dioxopiperidin-3-yl)-5,6-dihydroxy-2,3-dihydro-1H-isoindole-1,3-dione
- SMILES
- OC1=C(O)C=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1
- Reactions
- Thalidomide 5-Hydroxythalidomide
- 5-Hydroxythalidomide 5,6-dihydroxythalidomide
- 5-Hydroxythalidomide cis,trans-5,5’-dihydroxythalidomide
- Thalidomide 5-Hydroxythalidomide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 163.49191 predictedDeepCCS 1.0 (2019) [M+H]+ 165.84991 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.3633 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 9348881
- ChEMBL
- CHEMBL310224
- Predicted Properties
Property Value Source Water Solubility 5.61 mg/mL ALOGPS logP 0.26 ALOGPS logP -0.59 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 7.62 Chemaxon pKa (Strongest Basic) -6.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 124.01 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 68.29 m3·mol-1 Chemaxon Polarizability 26.46 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 No Chemaxon