Basic information
- CAS
155271-49-1- Standard SMILES
CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(Br)c3)n2C)n(CC)c1=O- InChIKey
ISPISQYWOXVRKJ-CSKARUKUSA-N- Molecular formula
- C19H21BrN4O3
- Average molar mass
- 433.3 g/mol
- Monoisotopic mass
- 432.0797
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-bromo-4-methoxyphenyl)ethenyl)-1,3-diethyl-7-methyl-,(E)-
- IUPAC
- 8-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Names & synonyms
155271-49-11H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-bromo-4-methoxyphenyl)ethenyl)-1,3-diethyl-7-methyl-,(E)-RefChem:1058426(E)-8-(3-Bromo-4-methoxystyryl)-1,3-diethyl-7-methylxanthineSCHEMBL7305653
Database identifiers
- CAS
155271-49-1- PubChem CID
- 6448895
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 602
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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