Basic information
- CAS
155271-58-2- Standard SMILES
CCn1c(=O)c2[nH]c(/C=C/c3cccc(F)c3)nc2n(CC)c1=O- InChIKey
XZUBFHMAJUWVAR-CMDGGOBGSA-N- Molecular formula
- C17H17FN4O2
- Average molar mass
- 328.34 g/mol
- Monoisotopic mass
- 328.13355396
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3-fluorophenyl)ethenyl)-, (E)-
- IUPAC
- 1,3-diethyl-8-[(E)-2-(3-fluorophenyl)ethenyl]-7H-purine-2,6-dione
Names & synonyms
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3-fluorophenyl)ethenyl)-, (E)-155271-58-2RefChem:1058302(E)-1,3-Diethyl-8-(3-fluorostyryl)xanthine(E)-1,3-Diethyl-8-(2-(3-fluorophenyl)ethenyl)-3,7-dihydro-1H-purine-2,6-dioneSCHEMBL7312713XZUBFHMAJUWVAR-CMDGGOBGSA-N
Database identifiers
- CAS
155271-58-2- PubChem CID
- 6448904
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 527
Related reactions
3 records
Compound notes
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