Metabolite 3-hydroxy-4-aminopyridine sulfate

Name
3-hydroxy-4-aminopyridine sulfate
Description
Not Available
Structure
Synonyms
Not Available
UNII
G2432XF5PX
CAS number
Not Available
Weight
Average: 190.177
Monoisotopic: 190.00482738
Chemical Formula
C5H6N2O4S
InChI Key
UHYGMFPQJLJNNE-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O4S/c6-4-1-2-7-3-5(4)11-12(8,9)10/h1-3H,(H2,6,7)(H,8,9,10)
IUPAC Name
(4-aminopyridin-3-yl)oxidanesulfonic acid
SMILES
NC1=C(OS(O)(=O)=O)C=NC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-08fu-3900000000-14a0a9b8c0233e795946
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-0900000000-f53d9d85a80732e91753
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-d25d92e5cb259c65b399
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-6900000000-130992a3508d0dd58ff0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-3528e7e56d3c8b72c659
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9000000000-a9822cd1967d7fc6ba5e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-c335745fffe3f9c7f946
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-138.8276179
predicted
DarkChem Lite v0.1.0
[M-H]-136.27382
predicted
DeepCCS 1.0 (2019)
[M+H]+138.1896179
predicted
DarkChem Lite v0.1.0
[M+H]+138.82176
predicted
DeepCCS 1.0 (2019)
[M+Na]+138.9645179
predicted
DarkChem Lite v0.1.0
[M+Na]+147.18889
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061120
ChemSpider
30778629
ChEBI
169049
Predicted Properties
PropertyValueSource
Water Solubility5.2 mg/mLALOGPS
logP-1.8ALOGPS
logP-3Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)-2.8Chemaxon
pKa (Strongest Basic)7.69Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area102.51 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity40.57 m3·mol-1Chemaxon
Polarizability15.66 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon