Metabolite 1,3,7-Trimethyluric acid
- Name
- 1,3,7-Trimethyluric acid
- Description
- Not Available
- Structure
- Synonyms
- 8-oxy-caffeine / Trimethyl uric acid
- External IDs
- BA 2753
- UNII
- Z61UN6MHB7
- CAS number
- 5415-44-1
- Weight
- Average: 210.19
Monoisotopic: 210.075290206 - Chemical Formula
- C8H10N4O3
- InChI Key
- BYXCFUMGEBZDDI-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
- IUPAC Name
- 1,3,7-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
- SMILES
- CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C
- Reactions
- Caffeine 1,3,7-Trimethyluric acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 148.8650366 predictedDarkChem Lite v0.1.0 [M-H]- 148.9576366 predictedDarkChem Lite v0.1.0 [M-H]- 148.8462366 predictedDarkChem Lite v0.1.0 [M-H]- 138.75502 predictedDeepCCS 1.0 (2019) [M+H]+ 148.9941366 predictedDarkChem Lite v0.1.0 [M+H]+ 149.0006366 predictedDarkChem Lite v0.1.0 [M+H]+ 149.1379366 predictedDarkChem Lite v0.1.0 [M+H]+ 141.15057 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.8377366 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.0639366 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.1774366 predictedDarkChem Lite v0.1.0 [M+Na]+ 147.6617 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0002123
- KEGG Compound
- C16361
- ChemSpider
- 71754
- ChEBI
- 691622
- ChEMBL
- CHEMBL1767
- ZINC
- ZINC000100034211
- PDBe Ligand
- EXU
- Wikipedia
- 1,3,7-Trimethyluric_acid
- Predicted Properties
Property Value Source Water Solubility 28.3 mg/mL ALOGPS logP -0.49 ALOGPS logP -0.87 Chemaxon logS -0.87 ALOGPS pKa (Strongest Acidic) 8.46 Chemaxon pKa (Strongest Basic) -5.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 72.96 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 60.32 m3·mol-1 Chemaxon Polarizability 19.81 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