7-methylxanthine
Showing entry for 7-methylxanthine
Identification
- PhytoHub ID
- PHUB002536
- Name
- 7-methylxanthine
- Systematic Name
- 7-methylxanthine
- Synonyms
- 3,7-dihydro-7-methyl-1H-purine-2,6-dione
- 7-Methylxanthin
- 7-methylxanthine
- Heteroxanthin
- Heteroxanthine
- CAS Number
- 552-62-5
- Average Mass
- 166.14
- Monoisotopic Mass
- 166.049075449
- Chemical Formula
- C6H6N4O2
- IUPAC Name
- 7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- InChI Key
- PFWLFWPASULGAN-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
- SMILES
CN1C=NC2=C1C(=O)NC(=O)N2
- Structure
Structure for 7-methylxanthine
Calculated Properties
- Solubility (ALOGPS)
- 7.00e+00 g/l
- LogS (ALOGPS)
- -1.38
- LogP (ALOGPS)
- -0.59
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 0
- Polar Surface Area
- 76.02000000000001
- Refractivity
- 41.8186
- Polarizability
- 14.76180822222819
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.084258672310568
- pKa (strongest acidic)
- 9.275646253683671
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- HMDB
- HMDB0001991
- ChEBI
- 48991
- KEGG
- C16353
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 |
| Theobromine | N-containing compounds | Alkaloids | Purines and pyrimidines | Show Food Phytochemical |
| Coffee purines | N-containing compounds | Alkaloids | Purines and pyrimidines | Show Food Phytochemical |
Spectra from Online Resources
No spectra information available
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
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caffeine | 7-methylxanthine | human | urine | host metabolism | Not Available | Not Available | 1-5% | C6H6N4O2 | 166.049075449 | Detailed Intervention Studies | Publications | ||
| Cocoa purines | 7-methylxanthine | human | plasma | host metabolism | 3h-5h | 2-5µmol/L | Not Available | C6H6N4O2 | 166.049075449 | Detailed Intervention Studies | Publications | ||
| Theobromine | 7-methylxanthine | human | urine | host metabolism | Not Available | Not Available | 30-50% | C6H6N4O2 | 166.049075449 | Detailed Intervention Studies | Publications | ||
| Coffee purines | 7-methylxanthine | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C6H6N4O2 | 166.049075449 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Caffeine | 7-methylxanthine | Age | No effect | Publications | ||
| Cocoa purines | 7-methylxanthine | Smoking | No effect | Publications | ||
| Theobromine | 7-methylxanthine |