Identification

PhytoHub ID
PHUB002406
Name
Paraxanthine
Systematic Name
1,7-dimethyl-3H-purine-2,6-dione
Synonyms
  • 1,7-dimethyl-Xanthine
  • 1,7-Dimethylxanthine
  • p-Xanthine
CAS Number
611-59-6
Average Mass
180.167
Monoisotopic Mass
180.064725514
Chemical Formula
C7H8N4O2
IUPAC Name
1,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
InChI Key
QUNWUDVFRNGTCO-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
SMILES
CN1C=NC2=C1C(=O)N(C)C(=O)N2
Structure

Calculated Properties

Solubility (ALOGPS)
9.13e+00 g/l
LogS (ALOGPS)
-1.30
LogP (ALOGPS)
-0.63
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
67.23
Refractivity
46.7153
Polarizability
16.867054961853093
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.1015578750953714
pKa (strongest acidic)
10.909494476174363
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Alkaloids
Sub-class
Purines and pyrimidines

Taxonomy as Metabolite

Metabolite Family
N-containing compound metabolites
Metabolite Class
Alkaloid metabolites
Metabolite Sub-class
Purines and pyrimidines (parent, host and microbial metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
CaffeineN-containing compoundsAlkaloidsPurines and pyrimidinesShow Food Phytochemical
TheobromineN-containing compoundsAlkaloidsPurines and pyrimidinesShow Food Phytochemical
TheophyllineN-containing compoundsAlkaloidsPurines and pyrimidinesShow Food Phytochemical
Cocoa purinesN-containing compoundsAlkaloidsPurines and pyrimidinesShow Food Phytochemical
ParaxanthineN-containing compoundsAlkaloidsPurines and pyrimidinesShow Food Phytochemical
Coffee purinesN-containing compoundsAlkaloidsPurines and pyrimidinesShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Imidazopyrimidines
Super-class
Organoheterocyclic compounds
Sub-class
Purines and purine derivatives
Direct Parent Name
Xanthines
Alternative Parent Names
["6-oxopurines", "Alkaloids and derivatives", "Azacyclic compounds", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxypyrimidines", "Lactams", "N-substituted imidazoles", "Organic oxides", "Organonitrogen compounds", "Organooxygen compounds", "Organopnictogen compounds", "Pyrimidones"]
External Descriptor Annotations
["Purine alkaloids", "a small molecule", "dimethylxanthine"]
Substituent Names
["6-oxopurine", "Alkaloid or derivatives", "Aromatic heteropolycyclic compound", "Azacycle", "Azole", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxypyrimidine", "Imidazole", "Lactam", "N-substituted imidazole", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Purinone", "Pyrimidine", "Pyrimidone", "Xanthine"]

Spectra from Phytohub

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Inter-Individual Variations in Metabolism

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