3-Methyluric acid
Showing entry for 3-Methyluric acid
Identification
- PhytoHub ID
- PHUB002539
- Name
- 3-Methyluric acid
- Systematic Name
- 3-Methyluric acid
- Synonyms
- 3-Methyl-2,6,8-trioxopurine
- 3-Methyl-7,9-dihydro-3H-purine-2,6,8-trione
- 3-Methylate
- 3-Methylic acid
- 3-Methylurate
- 4,9-dihydro-3-Methyl-1H-purine-2,6,8(3H)-trione
- CAS Number
- 605-99-2
- Average Mass
- 182.139
- Monoisotopic Mass
- 182.043990069
- Chemical Formula
- C6H6N4O3
- IUPAC Name
- 3-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
- InChI Key
- ODCYDGXXCHTFIR-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)
- SMILES
CN1C2=C(NC(=O)N2)C(=O)NC1=O
- Structure
Structure for 3-Methyluric acid
Calculated Properties
- Solubility (ALOGPS)
- 3.79e+00 g/l
- LogS (ALOGPS)
- -1.68
- LogP (ALOGPS)
- -1.04
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 0
- Polar Surface Area
- 90.54
- Refractivity
- 50.5253
- Polarizability
- 15.61709112473134
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.27719813085581
- pKa (strongest acidic)
- 7.662614418431495
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- HMDB
- HMDB0001970
- FooDB (Compounds)
- FDB022770
- PubChem
- 11804
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 |
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