Metabolite 1-Methylxanthine

Name
1-Methylxanthine
Description
Not Available
Structure
Thumb
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
ChEBI
68444
ChEMBL
CHEMBL1250
Predicted Properties
PropertyValueSource
Water Solubility11.7 mg/mLALOGPS
logP-0.46ALOGPS
logP0.017ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)7.91ChemAxon
pKa (Strongest Basic)-0.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area78.09 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.82 m3·mol-1ChemAxon
Polarizability14.8 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon