Metabolite T705M1

Name
T705M1
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
TX0QD8NI6C
CAS number
Not Available
Weight
Average: 173.103
Monoisotopic: 173.023669164
Chemical Formula
C5H4FN3O3
InChI Key
FVRTYBLZQIYKRB-UHFFFAOYSA-N
InChI
InChI=1S/C5H4FN3O3/c6-2-5(12)9-4(11)1(8-2)3(7)10/h(H2,7,10)(H2,9,11,12)
IUPAC Name
6-fluoro-3,5-dihydroxypyrazine-2-carboxamide
SMILES
NC(=O)C1=NC(F)=C(O)N=C1O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-2bbd6b9daf7d0160dea9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-0900000000-4119a5881335ff3b3c31
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1900000000-4b2078b494fc954f1157
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-7900000000-ed184e7514939753586d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9200000000-5ca3e0381f62ec743bba
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-7c0a7b5ecf5b6489006c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-133.465
predicted
DeepCCS 1.0 (2019)
[M+H]+135.85564
predicted
DeepCCS 1.0 (2019)
[M+Na]+143.6432
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility6.7 mg/mLALOGPS
logP0.36ALOGPS
logP0.54Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)9.06Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area109.33 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity36.27 m3·mol-1Chemaxon
Polarizability13.12 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon