1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(4-butoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
Basic information
- CAS
151539-45-6- Standard SMILES
CCCCOc1ccc(/C=C/c2nc3c(c(=O)n(CCC)c(=O)n3CCC)n2C)cc1- InChIKey
OJNKZLMFCCEFTA-SDNWHVSQSA-N- Molecular formula
- C24H32N4O3
- Average molar mass
- 424.5 g/mol
- Monoisotopic mass
- 424.2474409
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(4-butoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
- IUPAC
- 8-[(E)-2-(4-butoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
- English name
- (E)-8-(2-(4-Butoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-3,7-dihydro-1H -purine-2,6-dione
- Molecular formula
- C24H32N4O3
- Molecular weight
- 424.54
Names & synonyms
151539-45-61H-Purine-2,6-dione, 3,7-dihydro-8-(2-(4-butoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-RefChem:1058440(E)-8-(4-Butoxystyryl)-7-methyl-1,3-dipropylxanthine(E)-8-(2-(4-Butoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione8-[(E)-2-(4-butoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dioneSCHEMBL7722738(E)-8-(2-(4-Butoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-3,7-dihydro-1H -purine-2,6-dione1H-Purine-2,6-dione, 8-[2-(4-butoxyphenyl)ethenyl]-3,7-dihydro-7-methyl-1,3-dipropyl-, (E)- (9CI)
Database identifiers
- CAS
151539-45-6- PubChem CID
- 6448799
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 632
Physicochemical properties
- Boiling point
- 622.4 · 622.4±65.0 °C(Predicted)
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- pka
- 0.65 · 0.65±0.70(Predicted)
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Compound notes
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