1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2-fluorophenyl)ethenyl)-7-methyl-, (E)-
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Basic information
- CAS
155271-91-3- Standard SMILES
CCn1c(=O)c2c(nc(/C=C/c3ccccc3F)n2C)n(CC)c1=O- InChIKey
UCXCUJKVXMETCY-ZHACJKMWSA-N- Molecular formula
- C18H19FN4O2
- Average molar mass
- 342.4 g/mol
- Monoisotopic mass
- 342.14920402
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2-fluorophenyl)ethenyl)-7-methyl-, (E)-
- IUPAC
- 1,3-diethyl-8-[(E)-2-(2-fluorophenyl)ethenyl]-7-methylpurine-2,6-dione
- English name
- (E)-1,3-Diethyl-8-(2-(2-fluorophenyl)ethenyl)-7-methyl-3,7-dihydro-1H- purine-2,6-dione
- Molecular formula
- C18H19FN4O2
- Molecular weight
- 342.37
Names & synonyms
155271-91-31H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2-fluorophenyl)ethenyl)-7-methyl-, (E)-RefChem:10582871,3-diethyl-8-[(E)-2-(2-fluorophenyl)ethenyl]-7-methylpurine-2,6-dione(E)-1,3-Diethyl-8-(2-fluorostyryl)-7-methylxanthine(E)-1,3-Diethyl-8-(2-(2-fluorophenyl)ethenyl)-7-methyl-3,7-dihydro-1H-purine-2,6-dioneSCHEMBL7317216(E)-1,3-Diethyl-8-(2-(2-fluorophenyl)ethenyl)-7-methyl-3,7-dihydro-1H- purine-2,6-dione1H-Purine-2,6-dione, 1,3-diethyl-8-[2-(2-fluorophenyl)ethenyl]-3,7-dihydro-7-methyl-, (E)- (9CI)
Database identifiers
- CAS
155271-91-3- PubChem CID
- 6448937
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 555
Physicochemical properties
- Boiling point
- 541.9 · 541.9±60.0 °C(Predicted)
- Density
- 1.27 · 1.27±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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