Basic information
- CAS
155271-53-7- Standard SMILES
CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)cc3Br)n2C)n(CC)c1=O- InChIKey
DKVGYPBONVHACP-CMDGGOBGSA-N- Molecular formula
- C20H23BrN4O4
- Average molar mass
- 463.3 g/mol
- Monoisotopic mass
- 462.09027
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2-bromo-4,5-dimethoxyphenyl)ethenyl)-1,3-diethyl-7-methyl-, (E)-
- IUPAC
- 8-[(E)-2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
- English name
- 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2-bromo-4,5-dimethoxyphenyl)eth enyl)-1,3-diethyl-7-methyl-, (E)-
- Molecular formula
- C20H23BrN4O4
- Molecular weight
- 463.33
Names & synonyms
155271-53-71H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2-bromo-4,5-dimethoxyphenyl)ethenyl)-1,3-diethyl-7-methyl-, (E)-RefChem:1058401(E)-8-(2-Bromo-4,5-dimethoxystyryl)-1,3-diethyl-7-methylxanthine8-[(E)-2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dioneSCHEMBL73141091H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2-bromo-4,5-dimethoxyphenyl)eth enyl)-1,3-diethyl-7-methyl-,1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2-bromo-4,5-dimethoxyphenyl)eth enyl)-1,3-diethyl-7-methyl-, (E)-1H-Purine-2,6-dione, 8-[2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-, (E)- (9CI)
Database identifiers
- CAS
155271-53-7- PubChem CID
- 6448899
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 76.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 648
Physicochemical properties
- Boiling point
- 631.7 · 631.7±65.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- -0.03 · -0.03±0.70(Predicted)
Chemistry & industry
Suppliers2 total
HONEST JOY HOLDINGS LIMITED[email protected]
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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