1,3,7-Trimethyluric acid
Showing entry for 1,3,7-Trimethyluric acid
Identification
- PhytoHub ID
- PHUB002336
- Name
- 1,3,7-Trimethyluric acid
- Systematic Name
- 1,3,7-trimethyl-9H-purine-2,6,8-trione
- Synonyms
- 1,3,7-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
- 1,3,7-trimethylate
- 8-oxy-caffeine
- CAS Number
- 5415-44-1
- Average Mass
- 210.193
- Monoisotopic Mass
- 210.075290198
- Chemical Formula
- C8H10N4O3
- IUPAC Name
- 1,3,7-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
- InChI Key
- BYXCFUMGEBZDDI-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
- SMILES
CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C
- Structure
Structure for 1,3,7-Trimethyluric acid
Calculated Properties
- Solubility (ALOGPS)
- 2.83e+01 g/l
- LogS (ALOGPS)
- -0.87
- LogP (ALOGPS)
- -0.49
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 72.96000000000001
- Refractivity
- 60.3187
- Polarizability
- 19.8111246280317
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.670348659606715
- pKa (strongest acidic)
- 8.463980111537293
- 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 Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Caffeine | N-containing compounds | Alkaloids | Purines and pyrimidines | Show 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