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
- Mercaptopurine 8-hydroxythioguanine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 130.5190806 predictedDarkChem Lite v0.1.0 [M-H]- 130.32144 predictedDeepCCS 1.0 (2019) [M+H]+ 131.8604806 predictedDarkChem Lite v0.1.0 [M+H]+ 133.22566 predictedDeepCCS 1.0 (2019) [M+Na]+ 131.2186806 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.36177 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 2992063
- ChEMBL
- CHEMBL4474105
- ZINC
- ZINC000001595878
- Predicted Properties
Property Value Source Water Solubility 0.803 mg/mL ALOGPS logP 0.21 ALOGPS logP 0.26 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 8.63 Chemaxon pKa (Strongest Basic) 0.43 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 73.3 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 45.06 m3·mol-1 Chemaxon Polarizability 15.2 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon