Metabolite 8-hydroxythioguanine

Name
8-hydroxythioguanine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 168.176
Monoisotopic: 168.01058146
Chemical Formula
C5H4N4OS
InChI Key
OIZCDCVIFRRJFF-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4OS/c10-5-8-2-3(9-5)6-1-7-4(2)11/h1H,(H3,6,7,8,9,10,11)
IUPAC Name
8-hydroxy-6,7-dihydro-3H-purine-6-thione
SMILES
OC1=NC2=C(N1)C(=S)N=CN2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-7d95c83126774bb19955
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-a87d3145302fe977268e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-bd754a3656e11651ab8b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-6900000000-0826d8a8421a8dad5cc0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-7900000000-9f3bcf7579a92c4de2f2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a59-9100000000-70eda76a7710764e40ea
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-130.5190806
predicted
DarkChem Lite v0.1.0
[M-H]-130.32144
predicted
DeepCCS 1.0 (2019)
[M+H]+131.8604806
predicted
DarkChem Lite v0.1.0
[M+H]+133.22566
predicted
DeepCCS 1.0 (2019)
[M+Na]+131.2186806
predicted
DarkChem Lite v0.1.0
[M+Na]+142.36177
predicted
DeepCCS 1.0 (2019)
ChemSpider
2992063
ChEMBL
CHEMBL4474105
ZINC
ZINC000001595878
Predicted Properties
PropertyValueSource
Water Solubility0.803 mg/mLALOGPS
logP0.21ALOGPS
logP0.26Chemaxon
logS-2.3ALOGPS
pKa (Strongest Acidic)8.63Chemaxon
pKa (Strongest Basic)0.43Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area73.3 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity45.06 m3·mol-1Chemaxon
Polarizability15.2 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon