1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(1,3-benzodioxol-5-yl)ethenyl)-1,3,7-trimethyl-, (E)-
Basic information
- CAS
155271-19-5- Standard SMILES
Cn1c(=O)c2c(nc(/C=C/c3ccc4c(c3)OCO4)n2C)n(C)c1=O- InChIKey
NUCVQYMURUVBNY-FNORWQNLSA-N- Molecular formula
- C17H16N4O4
- Average molar mass
- 340.33 g/mol
- Monoisotopic mass
- 340.117155
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(1,3-benzodioxol-5-yl)ethenyl)-1,3,7-trimethyl-, (E)-
- IUPAC
- 8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
Names & synonyms
155271-19-51H-Purine-2,6-dione, 3,7-dihydro-8-(2-(1,3-benzodioxol-5-yl)ethenyl)-1,3,7-trimethyl-, (E)-RefChem:1058381(E)-8-(3,4-Methylenedioxystyryl)caffeine(E)-8-(2-(1,3-Benzodioxol-5-yl)ethenyl)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
Database identifiers
- CAS
155271-19-5- PubChem CID
- 6448867
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 76.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 597
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Compound notes
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