Metabolite Thiouric acid
- Name
- Thiouric acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 7F23ZQP3EM
- CAS number
- Not Available
- Weight
- Average: 184.176
Monoisotopic: 184.005496082 - Chemical Formula
- C5H4N4O2S
- InChI Key
- SXHQUGJSTGOXMD-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H4N4O2S/c10-4-6-1-2(7-4)8-5(11)9-3(1)12/h(H4,6,7,8,9,10,11,12)
- IUPAC Name
- 6-sulfanyl-9H-purine-2,8-diol
- SMILES
- OC1=NC2=C(N1)N=C(O)N=C2S
- Reactions
- Mercaptopurine Thiouric acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 137.6699601 predictedDarkChem Lite v0.1.0 [M-H]- 137.7711601 predictedDarkChem Lite v0.1.0 [M-H]- 137.6262601 predictedDarkChem Lite v0.1.0 [M-H]- 137.6699601 predictedDarkChem Lite v0.1.0 [M-H]- 137.7711601 predictedDarkChem Lite v0.1.0 [M-H]- 137.6262601 predictedDarkChem Lite v0.1.0 [M-H]- 130.09477 predictedDeepCCS 1.0 (2019) [M-H]- 130.09477 predictedDeepCCS 1.0 (2019) [M+H]+ 138.6124601 predictedDarkChem Lite v0.1.0 [M+H]+ 138.7541601 predictedDarkChem Lite v0.1.0 [M+H]+ 138.7405601 predictedDarkChem Lite v0.1.0 [M+H]+ 138.6124601 predictedDarkChem Lite v0.1.0 [M+H]+ 138.7541601 predictedDarkChem Lite v0.1.0 [M+H]+ 138.7405601 predictedDarkChem Lite v0.1.0 [M+H]+ 132.36073 predictedDeepCCS 1.0 (2019) [M+H]+ 132.36073 predictedDeepCCS 1.0 (2019) [M+Na]+ 138.3165601 predictedDarkChem Lite v0.1.0 [M+Na]+ 138.6469601 predictedDarkChem Lite v0.1.0 [M+Na]+ 138.4783601 predictedDarkChem Lite v0.1.0 [M+Na]+ 138.3165601 predictedDarkChem Lite v0.1.0 [M+Na]+ 138.6469601 predictedDarkChem Lite v0.1.0 [M+Na]+ 138.4783601 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.59386 predictedDeepCCS 1.0 (2019) [M+Na]+ 140.59386 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060601
- ChEMBL
- CHEMBL3544573
- Wikipedia
- Thiouric_acid
- Predicted Properties
Property Value Source Water Solubility 0.583 mg/mL ALOGPS logP 0.96 ALOGPS logP 1.15 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 6.98 Chemaxon pKa (Strongest Basic) -0.98 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 94.92 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 43.29 m3·mol-1 Chemaxon Polarizability 16.25 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