1-methylxanthine
Showing entry for 1-methylxanthine
Identification
- PhytoHub ID
- PHUB002340
- Name
- 1-methylxanthine
- Systematic Name
- 1-methyl-3,7-dihydropurine-2,6-dione
- Synonyms
- 1-Methyl-1H-purine-2,6(3H,7H)-dione
- 2-hydroxy-1-methyl-6,9-dihydro-1H-purin-6-one
- CAS Number
- 6136-37-4
- Average Mass
- 166.14
- Monoisotopic Mass
- 166.049075449
- Chemical Formula
- C6H6N4O2
- IUPAC Name
- 1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- InChI Key
- MVOYJPOZRLFTCP-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
- SMILES
CN1C(=O)NC2=C(NC=N2)C1=O
- Structure
Structure for 1-methylxanthine
Calculated Properties
- Solubility (ALOGPS)
- 1.17e+01 g/l
- LogS (ALOGPS)
- -1.15
- LogP (ALOGPS)
- -0.46
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 0
- Polar Surface Area
- 78.09
- Refractivity
- 41.8186
- Polarizability
- 14.796307484176126
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -0.719735656493811
- pKa (strongest acidic)
- 7.9132640686813565
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 80220
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 | Purine and pyrimidine alkaloids | Show Food Phytochemical |
| Theobromine | N-containing compounds | Alkaloids | Purine and pyrimidine alkaloids | Show Food Phytochemical |
| Theophylline | N-containing compounds | Alkaloids | Purine and pyrimidine alkaloids | Show Food Phytochemical |
| Cocoa purines | N-containing compounds | Alkaloids | Purine and pyrimidine alkaloids | Show Food Phytochemical |
| Coffee purines | N-containing compounds | Alkaloids | Purine and pyrimidine alkaloids | 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
- ["1-methylxanthine", "Purine alkaloids", "a small molecule"]
- 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 Online Resources
No spectra information available
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 | 1-methylxanthine | human | blood, urine | host metabolism | Not Available | Not Available | 10-30% | C6H6N4O2 | 166.049075449 | Detailed Intervention Studies | Publications | ||
| Theobromine | 1-methylxanthine | human | plasma | host metabolism | <1h | 0.5-2µmol/L | Not Available | C6H6N4O2 | 166.049075449 | Publications | |||
| Theophylline | 1-methylxanthine | human | plasma, urine | host metabolism | Not Available | Not Available | Not Available | C6H6N4O2 | 166.049075449 | Publications | |||
| Cocoa purines | 1-methylxanthine | human | plasma | host metabolism | <1h | 0.5-2µmol/L | Not Available | C6H6N4O2 | 166.049075449 | Publications | |||
| Coffee purines | 1-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 | |||
|---|---|---|---|---|---|---|
| Theobromine | 1-methylxanthine | Age | No effect | Publications | ||
| Theophylline | 1-methylxanthine | Smoking | No effect | Publications | ||
| Cocoa purines | 1-methylxanthine | Age | No effect | Publications |