1,3-dimethyluric acid
Showing entry for 1,3-dimethyluric acid
Identification
- PhytoHub ID
- PHUB002107
- Name
- 1,3-dimethyluric acid
- Systematic Name
- 1,3-dimethyluricacid
- Synonyms
- Oxytheophylline
- CAS Number
- 944-73-0
- Average Mass
- 196.166
- Monoisotopic Mass
- 196.059640134
- Chemical Formula
- C7H8N4O3
- IUPAC Name
- 1,3-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
- InChI Key
- OTSBKHHWSQYEHK-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)
- SMILES
CN1C2=C(NC(=O)N2)C(=O)N(C)C1=O
- Structure
Structure for 1,3-dimethyluric acid
Calculated Properties
- Solubility (ALOGPS)
- 8.69e+00 g/l
- LogS (ALOGPS)
- -1.35
- LogP (ALOGPS)
- -0.74
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 0
- Polar Surface Area
- 81.75
- Refractivity
- 55.422
- Polarizability
- 17.74189953059846
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.922888493165294
- pKa (strongest acidic)
- 7.742717171687908
- 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 |
| Theophylline | 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", "Imidazoles", "Lactams", "Organic oxides", "Organonitrogen compounds", "Organooxygen compounds", "Organopnictogen compounds", "Pyrimidones", "Ureas", "Vinylogous amides"]
- External Descriptor Annotations
- ["oxopurine"]
- 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