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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0077-9660000000-fa2acb8f35fffb82468f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-2690000000-3f6cb7d603247f6a1bb4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0190000000-9084a534ca7a80fac16a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fdo-9720000000-57ef97c4d77d19524e42
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uei-3490000000-78b554b2bf430d9ad7f1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0adi-3900000000-6773f661d246ca08e60a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-00e0434af5feee38ebbb
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-160.2342865
predicted
DarkChem Lite v0.1.0
[M-H]-158.97598
predicted
DeepCCS 1.0 (2019)
[M+H]+160.9377865
predicted
DarkChem Lite v0.1.0
[M+H]+161.37154
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.2387865
predicted
DarkChem Lite v0.1.0
[M+Na]+167.40404
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0013941
ChemSpider
150172
ChEBI
169605
Predicted Properties
PropertyValueSource
Water Solubility1.71 mg/mLALOGPS
logP0.41ALOGPS
logP0.95Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)2.51Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area82.5 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity60.8 m3·mol-1Chemaxon
Polarizability24.49 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon