Metabolite 1,7-dimethylxanthine
- Name
- 1,7-dimethylxanthine
- Description
- Not Available
- Structure
Structure for 1,7-dimethylxanthine
- Synonyms
- 3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione / p-Xanthine / Paraxanthine
- UNII
- Q3565Y41V7
- CAS number
- 611-59-6
- Weight
- Average: 180.164
Monoisotopic: 180.06472552 - Chemical Formula
- C7H8N4O2
- InChI Key
- QUNWUDVFRNGTCO-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
- IUPAC Name
- 1,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- SMILES
- CN1C=NC2=C1C(=O)N(C)C(=O)N2
- Reactions
- External Links
- Human Metabolome Database
- HMDB0001860
- KEGG Compound
- C13747
- ChemSpider
- 4525
- BindingDB
- 50042210
- ChEBI
- 25858
- ChEMBL
- CHEMBL1158
- ZINC
- ZINC000000120234
- Wikipedia
- Paraxanthine
- Predicted Properties
Property Value Source Water Solubility 9.13 mg/mL ALOGPS logP -0.63 ALOGPS logP 0.24 ChemAxon logS -1.3 ALOGPS pKa (Strongest Acidic) 10.91 ChemAxon pKa (Strongest Basic) -1.1 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 67.23 Å2 ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 46.72 m3·mol-1 ChemAxon Polarizability 16.86 Å3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon