Metabolite Epoxy-hexobarbital
- Name
- Epoxy-hexobarbital
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 252.2664
Monoisotopic: 252.11100701 - Chemical Formula
- C12H16N2O4
- InChI Key
- WOWLNDOPAUTOTH-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H16N2O4/c1-11(12-6-4-3-5-7(12)18-12)8(15)13-10(17)14(2)9(11)16/h7H,3-6H2,1-2H3,(H,13,15,17)
- IUPAC Name
- 6-hydroxy-3,5-dimethyl-5-{7-oxabicyclo[4.1.0]heptan-1-yl}-2,3,4,5-tetrahydropyrimidine-2,4-dione
- SMILES
- CN1C(=O)N=C(O)C(C)(C1=O)C12CCCCC1O2
- Reactions
- Hexobarbital Epoxy-hexobarbital
- Epoxy-hexobarbital Hexobarbital dihydrodiol derivative
- Hexobarbital Epoxy-hexobarbital
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 160.2342865 predictedDarkChem Lite v0.1.0 [M-H]- 158.97598 predictedDeepCCS 1.0 (2019) [M+H]+ 160.9377865 predictedDarkChem Lite v0.1.0 [M+H]+ 161.37154 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.2387865 predictedDarkChem Lite v0.1.0 [M+Na]+ 167.40404 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013941
- ChemSpider
- 150172
- ChEBI
- 169605
- Predicted Properties
Property Value Source Water Solubility 1.71 mg/mL ALOGPS logP 0.41 ALOGPS logP 0.95 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 2.51 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 82.5 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 60.8 m3·mol-1 Chemaxon Polarizability 24.49 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