3-methylxanthine
Showing entry for 3-methylxanthine
Identification
- PhytoHub ID
- PHUB002535
- Name
- 3-methylxanthine
- Systematic Name
- 3-methylxanthine
- Synonyms
- 2,6-Dihydroxy-3-methylpurine
- 3,9-Dihydro-3-methyl-1H-purine-2,6-dione
- CAS Number
- 1076-22-8
- Average Mass
- 166.14
- Monoisotopic Mass
- 166.049075449
- Chemical Formula
- C6H6N4O2
- IUPAC Name
- 3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- InChI Key
- GMSNIKWWOQHZGF-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
- SMILES
CN1C2=C(NC=N2)C(=O)NC1=O
- Structure
Structure for 3-methylxanthine
Calculated Properties
- Solubility (ALOGPS)
- 1.27e+01 g/l
- LogS (ALOGPS)
- -1.12
- LogP (ALOGPS)
- -0.46
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 0
- Polar Surface Area
- 78.09
- Refractivity
- 40.0378
- Polarizability
- 14.751514434380411
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -0.7602900334586413
- pKa (strongest acidic)
- 7.856556089951798
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- HMDB
- HMDB0001886
- ChEBI
- 62207
- FooDB (Compounds)
- FDB022724
- Wikipedia
- Xanthine
- KNApSAcK
- C00043196
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 |
| Theobromine | N-containing compounds | Alkaloids | Purines and pyrimidines | Show Food Phytochemical |
| Theophylline | N-containing compounds | Alkaloids | Purines and pyrimidines | Show Food Phytochemical |
| Cocoa 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