Identification

PhytoHub ID
PHUB002340
Name
1-methylxanthine
Systematic Name
1-methyl-3,7-dihydropurine-2,6-dione
Synonyms
  • 1-Methyl-1H-purine-2,6(3H,7H)-dione
  • 2-hydroxy-1-methyl-6,9-dihydro-1H-purin-6-one
CAS Number
6136-37-4
Average Mass
166.14
Monoisotopic Mass
166.049075449
Chemical Formula
C6H6N4O2
IUPAC Name
1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
InChI Key
MVOYJPOZRLFTCP-UHFFFAOYSA-N
InChI Identifier
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)
SMILES
CN1C(=O)NC2=C(NC=N2)C1=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.17e+01 g/l
LogS (ALOGPS)
-1.15
LogP (ALOGPS)
-0.46
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
0
Polar Surface Area
78.09
Refractivity
41.8186
Polarizability
14.796307484176126
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-0.719735656493811
pKa (strongest acidic)
7.9132640686813565
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
N-containing compound metabolites
Class
Alkaloid metabolites
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
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", "Imidazoles", "Lactams", "Organic oxides", "Organonitrogen compounds", "Organooxygen compounds", "Organopnictogen compounds", "Pyrimidones", "Ureas", "Vinylogous amides"]
External Descriptor Annotations
["1-methylxanthine", "Purine alkaloids", "a small molecule"]
Substituent Names
["6-oxopurine", "Alkaloid or derivatives", "Aromatic heteropolycyclic compound", "Azacycle", "Azole", "Heteroaromatic compound", "Hydrocarbon derivative", "Imidazole", "Lactam", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Purinone", "Pyrimidine", "Pyrimidone", "Urea", "Vinylogous amide", "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

Back