Metabolite 3-hydroxytegafur

Name
3-hydroxytegafur
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 216.168
Monoisotopic: 216.054634941
Chemical Formula
C8H9FN2O4
InChI Key
LSPXWMNNFIJOEM-UHFFFAOYSA-N
InChI
InChI=1S/C8H9FN2O4/c9-4-3-11(8(14)10-6(4)13)7-5(12)1-2-15-7/h3,5,7,12H,1-2H2,(H,10,13,14)
IUPAC Name
5-fluoro-1-(3-hydroxyoxolan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
SMILES
OC1CCOC1N1C=C(F)C(=O)NC1=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fsi-2920000000-283598a2f070ef2d69ba
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-016r-2960000000-7e771c190bbff40c13ae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q0-9500000000-ee3a7aed104ff4bfdb24
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-dd41a44c1c70e07100ba
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-08g0-9800000000-fc7c98285f9e9b0a837b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-83e37c7691c4b039015d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-136.91353
predicted
DeepCCS 1.0 (2019)
[M+H]+140.65256
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.2295
predicted
DeepCCS 1.0 (2019)
ChemSpider
486901
Predicted Properties
PropertyValueSource
Water Solubility37.1 mg/mLALOGPS
logP-0.71ALOGPS
logP-0.9Chemaxon
logS-0.77ALOGPS
pKa (Strongest Acidic)8.07Chemaxon
pKa (Strongest Basic)-3.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area78.87 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity45.71 m3·mol-1Chemaxon
Polarizability18.35 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon