1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,4-dimethoxyphenyl)ethenyl)-1,3,7-trimethyl-, (E)-
Basic information
- CAS
155271-21-9- Standard SMILES
COc1ccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(OC)c1- InChIKey
MGVNZUBFVRQANR-VQHVLOKHSA-N- Molecular formula
- C18H20N4O4
- Average molar mass
- 356.4 g/mol
- Monoisotopic mass
- 356.14845513
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,4-dimethoxyphenyl)ethenyl)-1,3,7-trimethyl-, (E)-
- IUPAC
- 8-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
Names & synonyms
155271-21-91H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,4-dimethoxyphenyl)ethenyl)-1,3,7-trimethyl-, (E)-RefChem:1058395(E)-8-(2,4-Dimethoxystyryl)caffeine(E)-8-(2-(2,4-Dimethoxyphenyl)ethenyl)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dioneSCHEMBL7309059
Database identifiers
- CAS
155271-21-9- PubChem CID
- 6448869
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 76.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 584
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Compound notes
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