Metabolite 1,7-dimethylxanthine

Name
1,7-dimethylxanthine
Description
Not Available
Structure
Thumb
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
Human Metabolome Database
HMDB0001860
KEGG Compound
C13747
ChemSpider
4525
BindingDB
50042210
ChEBI
25858
ChEMBL
CHEMBL1158
ZINC
ZINC000000120234
Wikipedia
Paraxanthine
Predicted Properties
PropertyValueSource
Water Solubility9.13 mg/mLALOGPS
logP-0.63ALOGPS
logP0.24ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)10.91ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area67.23 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.72 m3·mol-1ChemAxon
Polarizability16.86 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon