1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3-fluoro-2-methylphenyl)ethenyl)-7-methyl-,(E)-, hydrate (2:1)
Basic information
- CAS
155272-02-9- Standard SMILES
CCn1c(=O)c2c(nc(/C=C/c3cccc(F)c3C)n2C)n(CC)c1=O- InChIKey
IKQHZRDCJZBXGQ-ZHACJKMWSA-N- Molecular formula
- C19H21FN4O2
- Average molar mass
- 356.4 g/mol
- Monoisotopic mass
- 356.16485409
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3-fluoro-2-methylphenyl)ethenyl)-7-methyl-,(E)-, hydrate (2:1)
- IUPAC
- 1,3-diethyl-8-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-7-methylpurine-2,6-dione
Names & synonyms
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3-fluoro-2-methylphenyl)ethenyl)-7-methyl-,(E)-, hydrate (2:1)155272-02-9RefChem:1058299(E)-1,3-Diethyl-8-(3-fluoro-2-methylstyryl)-7-methylxanthine hemihydrateSCHEMBL7314218
Database identifiers
- CAS
155272-02-9- PubChem CID
- 6448948
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 584
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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