Identification

PhytoHub ID
PHUB002403
Name
3,7 dimethyluric acid
Systematic Name
3,7-dimethyl-9H-purine-2,6,8-trione
Synonyms
  • 3,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
  • 3,7-Dimethyl-2,6,8-trihydroxypurine
  • 3,7-dimethylate
  • 3,7-Dimethylate
  • 3,7-DMU
  • 3,7-DMU
  • 7-Dimethylate
CAS Number
13087-49-5
Average Mass
196.166
Monoisotopic Mass
196.059640134
Chemical Formula
C7H8N4O3
IUPAC Name
3,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
InChI Key
HMLZLHKHNBLLJD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)
SMILES
CN1C(=O)NC2=C1C(=O)NC(=O)N2C
Structure

Calculated Properties

Solubility (ALOGPS)
9.62e+00 g/l
LogS (ALOGPS)
-1.31
LogP (ALOGPS)
-0.61
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
0
Polar Surface Area
81.75
Refractivity
55.422
Polarizability
17.68982724491199
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.024680278721663
pKa (strongest acidic)
8.12966218404884
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
TheobromineN-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", "Lactams", "N-substituted imidazoles", "Organic oxides", "Organonitrogen compounds", "Organooxygen compounds", "Organopnictogen compounds", "Pyrimidones", "Ureas", "Vinylogous amides"]
External Descriptor Annotations
["Purine alkaloids", "a small molecule", "oxopurine"]
Substituent Names
["6-oxopurine", "Alkaloid or derivatives", "Aromatic heteropolycyclic compound", "Azacycle", "Azole", "Heteroaromatic compound", "Hydrocarbon derivative", "Imidazole", "Lactam", "N-substituted imidazole", "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

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