Metabolite 5-fluorocytosine

Name
5-fluorocytosine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 129.0925
Monoisotopic: 129.03383997
Chemical Formula
C4H4FN3O
InChI Key
XRECTZIEBJDKEO-UHFFFAOYSA-N
InChI
InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
IUPAC Name
4-amino-5-fluoro-1,2-dihydropyrimidin-2-one
SMILES
NC1=NC(=O)NC=C1F
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004i-5900000000-62cd06162d248f459f77
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-002r-9400000000-acd1b588a4052f6fc2dd
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-002r-9400000000-a4e7dd3c4c886861c0ea
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-000i-9200000000-b3fb9cad9c2b375b08c6
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-000i-9100000000-11fb61e55faa71878d87
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-000i-9000000000-13935b6ab4a3d8adaa08
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-000i-9000000000-cd981efe159dd44555f4
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-001i-0900000000-a228aa7f5ecaf516455f
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-001i-0900000000-ec5b7f7d9f3c75649dc2
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-03e9-0900000000-15df2a7b685c4dd4ca17
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-001i-0900000000-7110f8accb80c700a2a5
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-001i-0900000000-89290e0501d587938afb
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-001i-0900000000-7248b6df062077397b61
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-001i-1900000000-df83e87e1bcbc8311be6
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-01q9-3900000000-42649a5ceee8a4619fc3
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-08gr-9800000000-8cb7a586d34dd7913561
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-e4debacdd9f5831a6772
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-3900000000-2003552a86cbb8277b5a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-9000000000-c7b18d9d9e048541bdee
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-642f4bb1ee7fc560eaae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052n-9000000000-cf518d1110ea8ba47cf9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-add5c2e31cd93ce9e700
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-7a6fce7be137bfb33d67
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-4900000000-fd196d3f5d6a67e7f3b7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dr-9100000000-5e95eccb45660e83a8b3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-a29b6b36cd1dd5cdf21c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052p-9000000000-e642e706b0cda1ecd6d3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-34bdcc3afb2d19dd1507
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-116.1501977
predicted
DarkChem Lite v0.1.0
[M-H]-123.65211
predicted
DeepCCS 1.0 (2019)
[M-H]-116.1501977
predicted
DarkChem Lite v0.1.0
[M-H]-123.65211
predicted
DeepCCS 1.0 (2019)
[M+H]+115.4500977
predicted
DarkChem Lite v0.1.0
[M+H]+126.363304
predicted
DeepCCS 1.0 (2019)
[M+H]+115.4500977
predicted
DarkChem Lite v0.1.0
[M+H]+126.363304
predicted
DeepCCS 1.0 (2019)
[M+Na]+116.1824977
predicted
DarkChem Lite v0.1.0
[M+Na]+135.10094
predicted
DeepCCS 1.0 (2019)
[M+Na]+116.1824977
predicted
DarkChem Lite v0.1.0
[M+Na]+135.10094
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0015231
ChemSpider
3249
ChEBI
5100
ChEMBL
CHEMBL1463
ZINC
ZINC000000896546
PharmGKB
PA449654
PDBe Ligand
1LD
Wikipedia
Flucytosine
Predicted Properties
PropertyValueSource
Water Solubility2.14 mg/mLALOGPS
logP-0.69ALOGPS
logP-1Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)8.31Chemaxon
pKa (Strongest Basic)1.78Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area67.48 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity28.15 m3·mol-1Chemaxon
Polarizability10.04 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon