Basic information
- CAS
147700-33-2- Standard SMILES
COc1ccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(OC)c1OC- InChIKey
UJGDBYAMGXASBC-CSKARUKUSA-N- Molecular formula
- C19H22N4O5
- Average molar mass
- 386.4 g/mol
- Monoisotopic mass
- 386.15901982
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,3,4-trimethoxyphenyl)ethenyl)-1,3,7-trimethyl-, (E)-
- IUPAC
- 1,3,7-trimethyl-8-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]purine-2,6-dione
Names & synonyms
147700-33-21H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,3,4-trimethoxyphenyl)ethenyl)-1,3,7-trimethyl-, (E)-RefChem:1058386(E)-8-(2,3,4-Trimethoxystyryl)caffeineCHEMBL26887(E)-8-(2-(2,3,4-Trimethoxyphenyl)ethenyl)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dioneSCHEMBL5144588BDBM500472081,3,7-Trimethyl-8-[2-(2,3,4-trimethoxy-phenyl)-vinyl]-3,7-dihydro-purine-2,6-dione
Database identifiers
- CAS
147700-33-2- PubChem CID
- 6448751
- ChEMBL
CHEMBL26887- Nikkaji
- J551.310C
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 86.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 629
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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