1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(4,5-dimethoxy-2-nitrophenyl)ethenyl)-7-methyl-, (E)-
Basic information
- CAS
155271-55-9- Standard SMILES
CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)cc3[N+](=O)[O-])n2C)n(CC)c1=O- InChIKey
ASQMWQITGQMCQB-CMDGGOBGSA-N- Molecular formula
- C20H23N5O6
- Average molar mass
- 429.4 g/mol
- Monoisotopic mass
- 429.16483347
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(4,5-dimethoxy-2-nitrophenyl)ethenyl)-7-methyl-, (E)-
- IUPAC
- 8-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
- English name
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(4,5-dimethoxy-2-nit rophenyl)ethenyl)-7-methyl-, (E)-
- Molecular formula
- C20H23N5O6
- Molecular weight
- 429.43
Names & synonyms
155271-55-91H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(4,5-dimethoxy-2-nitrophenyl)ethenyl)-7-methyl-, (E)-RefChem:1058311(E)-8-(4,5-Dimethoxy-2-nitrostyryl)-1,3-diethyl-7-methylxanthine8-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dioneSCHEMBL73115711H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(4,5-dimethoxy-2-nit rophenyl)ethenyl)-7-methyl-,1H-Purine-2,6-dione, 8-[(1E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(4,5-dimethoxy-2-nit rophenyl)ethenyl)-7-methyl-, (E)-
Database identifiers
- CAS
155271-55-9- PubChem CID
- 6448901
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 727
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Compound notes
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