Theophylline
precursor
Showing entry for Theophylline
Identification
- PhytoHub ID
- PHUB000791
- Name
- Theophylline
- Systematic Name
- 1,3-dimethylxanthine
- Synonyms
- 1,3-Dimethylxanthine
- Theocin
- CAS Number
- 58-55-9
- Average Mass
- 180.167
- Monoisotopic Mass
- 180.064725514
- Chemical Formula
- C7H8N4O2
- IUPAC Name
- 1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- InChI Key
- ZFXYFBGIUFBOJW-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
- SMILES
CN1C2=C(NC=N2)C(=O)N(C)C1=O
- Structure
Structure for Theophylline
Calculated Properties
- Solubility (ALOGPS)
- 2.29e+01 g/l
- LogS (ALOGPS)
- -0.90
- LogP (ALOGPS)
- -0.26
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 69.30000000000001
- Refractivity
- 44.9345
- Polarizability
- 16.85513420954144
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -0.77711753278622
- pKa (strongest acidic)
- 7.815127426971927
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 2153
- ChEBI
- 28177
- Chemistry Dashboard
- DTXSID5021336
- KNApSAcK
- C00001510
- MetaboLights
- MTBLC28177
- FooDB (Compounds)
- FDB000453
- PeakForestCompound
- 000616
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Purines and pyrimidines
Taxonomy as Metabolite
- Metabolite Family
- N-containing compound metabolites
- Metabolite Class
- Alkaloid metabolites
- Metabolite 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 |
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
- ["Purine alkaloids", "a small molecule", "dimethylxanthine"]
- 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 Phytohub
Food Sources
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found