1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl)-7-methyl-, (E)-
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Basic information
- CAS
155272-00-7- Standard SMILES
CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c4c(c3)OCO4)n2C)n(CC)c1=O- InChIKey
SIWPOSYYZOQAMH-BQYQJAHWSA-N- Molecular formula
- C20H22N4O5
- Average molar mass
- 398.4 g/mol
- Monoisotopic mass
- 398.15901982
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl)-7-methyl-, (E)-
- IUPAC
- 1,3-diethyl-8-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methylpurine-2,6-dione
- English name
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(7-methoxy-1,3-benzo dioxol-5-yl)ethenyl)-7-methyl-, (E)-
- Molecular formula
- C20H22N4O5
- Molecular weight
- 398.41
Names & synonyms
155272-00-71H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl)-7-methyl-, (E)-RefChem:1058327(E)-1,3-Diethyl-8-(3-methoxy-4,5-methylenedioxystyryl)-7-methylxanthine1,3-diethyl-8-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methylpurine-2,6-dioneSCHEMBL49958881H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(7-methoxy-1,3-benzo dioxol-5-yl)ethenyl)-7-methylL0105621H-Purine-2,6-dione, 1,3-diethyl-3,7-dihydro-8-[(1E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methyl-1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(7-methoxy-1,3-benzo dioxol-5-yl)ethenyl)-7-methyl-, (E)-
Database identifiers
- CAS
155272-00-7- PubChem CID
- 6448946
Properties
Computed structural propertiesFilling in
- XLogP
- 2.4
- Topological polar surface area
- 86.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 673
Physicochemical properties
- Boiling point
- 615.5 · 615.5±65.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 0.18 · 0.18±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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