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
- trimethyl uric acid
- 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)
- 2.02e+01 g/l
- LogS (ALOGPS)
- -1.02
- LogP (ALOGPS)
- -0.10
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 78.67000000000002
- Refractivity
- 51.2854
- Polarizability
- 20.07393159860738
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.731880669270925
- pKa (strongest acidic)
- 11.378723752567382
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- 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 Precursor(s)
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Caffeine | N-containing compounds | Alkaloids | Purine and pyrimidine alkaloids | Show Precursor |
Spectra
No spectra information available
Food Sources
No food source information available
Food Sources of its Precursor(s)
| Precursor | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Caffeine | Arabica coffee | Coffee and coffee products | Publications | Show | |
| Caffeine | Black tea | Teas and herbal teas | Publications | Show | |
| Caffeine | Blackcurrant | Fruit, Berries | Publications | Show | |
| Caffeine | Chocolate | Cocoa and cocoa products | Publications | Show | |
| Caffeine | Cocoa bean | Cocoa and cocoa products | Publications | Show | |
| Caffeine | Coffee | Coffee and coffee products | Publications | Show | |
| Caffeine | Green tea | Teas and herbal teas | Publications | Show | |
| Caffeine | Guarana | Beverages, Non-alcoholic | Publications | Show | |
| Caffeine | Mate | Beverages, Non-alcoholic | Publications | Show | |
| Caffeine | Roasted coffee | Coffee and coffee products | Publications | Show | |
| Caffeine | Tea | Teas and herbal teas | Publications | Show |
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caffeine | 1,3,7-Trimethyluric acid | human | blood, urine | host metabolism | Not Available | Not Available | Not Available | C8H10N4O3 | 210.075290198 | Detailed Intervention Studies | Publications |
Inter-Individual Variations Metabolism
No inter-individual variations available