Basic information
- CAS
74039-67-1- Standard SMILES
Cn1c(=O)c2[nH]c(C/C=C\c3ccccc3)nc2n(C)c1=O- InChIKey
GJSSSUBMGXKITK-TWGQIWQCSA-N- Molecular formula
- C16H16N4O2
- Average molar mass
- 296.32 g/mol
- Monoisotopic mass
- 296.12732577
Names & identifiers
- Preferred name
- 8-Cinnamyl-theophylline
- IUPAC
- 1,3-dimethyl-8-[(Z)-3-phenylprop-2-enyl]-7H-purine-2,6-dione
Names & synonyms
Theophylline, 8-cinnamyl-8-Cinnamyl-theophylline74039-67-1RefChem:1074688NSC 14321BRN 00352011H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(3-phenyl-2-propenyl)-4-26-00-02580 (Beilstein Handbook Reference)
Database identifiers
- CAS
74039-67-1- PubChem CID
- 6436745
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 473
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…