Metabolite 5,6-Dihydro-5-fluorouracil

Name
5,6-Dihydro-5-fluorouracil
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 132.0931
Monoisotopic: 132.033505619
Chemical Formula
C4H5FN2O2
InChI Key
RAIRJKWTBBDDAR-UHFFFAOYSA-N
InChI
InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)
IUPAC Name
5-fluoro-1,3-diazinane-2,4-dione
SMILES
OC1=NCC(F)C(O)=N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-03l0-9300000000-d53f960f30e9f2726fbc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-577917b626d325b18a87
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01qc-3900000000-c5f04af437857afe3656
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01pk-9500000000-41cc66a4b27ffb1ca925
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-39b537de910185f669f3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-c18a25efad96b02e3409
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-ffb6d9896c452c687da9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-aa008e042a2452a4a89a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-2900000000-e9394a59fce9efb8cb71
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01pk-9400000000-7ad66ab1f78c69c9e27f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-d2d45696d86ee8196e32
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-60953eeee70949e71938
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-bfa35f7f20f8e78e4f5f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-116.6478389
predicted
DarkChem Lite v0.1.0
[M-H]-116.6478389
predicted
DarkChem Lite v0.1.0
[M-H]-124.8342
predicted
DeepCCS 1.0 (2019)
[M-H]-124.8342
predicted
DeepCCS 1.0 (2019)
[M+H]+117.4541389
predicted
DarkChem Lite v0.1.0
[M+H]+117.4541389
predicted
DarkChem Lite v0.1.0
[M+H]+127.78416
predicted
DeepCCS 1.0 (2019)
[M+H]+127.78416
predicted
DeepCCS 1.0 (2019)
[M+Na]+117.5025389
predicted
DarkChem Lite v0.1.0
[M+Na]+117.5025389
predicted
DarkChem Lite v0.1.0
[M+Na]+136.26686
predicted
DeepCCS 1.0 (2019)
[M+Na]+136.26686
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060402
KEGG Compound
C16630
ChemSpider
108825
ChEBI
80624
ChEMBL
CHEMBL219497
Predicted Properties
PropertyValueSource
Water Solubility48.9 mg/mLALOGPS
logP-1.2ALOGPS
logP-1Chemaxon
logS-0.43ALOGPS
pKa (Strongest Acidic)10.66Chemaxon
pKa (Strongest Basic)-8.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area58.2 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity25.39 m3·mol-1Chemaxon
Polarizability10.22 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon