1-methyluric acid
Showing entry for 1-methyluric acid
Identification
- PhytoHub ID
- PHUB002533
- Name
- 1-methyluric acid
- Systematic Name
- 1-methyluric acid
- Synonyms
- Not Available
- CAS Number
- 708-79-2
- Average Mass
- 182.139
- Monoisotopic Mass
- 182.043990069
- Chemical Formula
- C6H6N4O3
- IUPAC Name
- 1-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
- InChI Key
- QFDRTQONISXGJA-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
- SMILES
CN1C(=O)NC2=C(NC(=O)N2)C1=O
- Structure
Structure for 1-methyluric acid
Calculated Properties
- Solubility (ALOGPS)
- 3.23e+00 g/l
- LogS (ALOGPS)
- -1.75
- LogP (ALOGPS)
- -1.15
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 0
- Polar Surface Area
- 90.53999999999999
- Refractivity
- 50.5253
- Polarizability
- 15.729495186973262
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.168799154143619
- pKa (strongest acidic)
- 7.671819121930137
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 68441
- HMDB
- HMDB0003099
- FooDB (Compounds)
- FDB023107
- PubChem
- 69726
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 |
| Cocoa purines | N-containing compounds | Alkaloids | Purines and pyrimidines | Show Food Phytochemical |
| Theophylline | N-containing compounds | Alkaloids | Purines and pyrimidines | Show Food Phytochemical |
| Coffee purines | 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