Metabolite 1-Methylxanthine
- Name
- 1-Methylxanthine
- Description
- Not Available
- Structure
Structure for 1-Methylxanthine
- Synonyms
- Not Available
- UNII
- 7EE8WCA32U
- CAS number
- Not Available
- Weight
- Average: 166.1374
Monoisotopic: 166.049075456 - Chemical Formula
- C6H6N4O2
- InChI Key
- MVOYJPOZRLFTCP-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
- IUPAC Name
- 1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- SMILES
- CN1C(=O)NC2=C(NC=N2)C1=O
- Reactions
- External Links
- Human Metabolome Database
- HMDB0010738
- KEGG Compound
- C16358
- ChemSpider
- 72464
- BindingDB
- 82020
- ChEBI
- 68444
- ChEMBL
- CHEMBL1250
- ZINC
- ZINC000013517144
- Predicted Properties
Property Value Source Water Solubility 11.7 mg/mL ALOGPS logP -0.46 ALOGPS logP 0.017 ChemAxon logS -1.2 ALOGPS pKa (Strongest Acidic) 7.91 ChemAxon pKa (Strongest Basic) -0.72 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 78.09 Å2 ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 41.82 m3·mol-1 ChemAxon Polarizability 14.8 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