Basic information
- CAS
454710-17-9- Standard SMILES
CCn1c(=O)c2c(nc(Cl)n2Cc2ccccc2)n(CC)c1=O- InChIKey
WLUCYYPWHLLVTR-UHFFFAOYSA-N- Molecular formula
- C16H17ClN4O2
- Average molar mass
- 332.78 g/mol
- Monoisotopic mass
- 332.1040035
Names & identifiers
- Preferred name
- 8-Chloro-1,3-diethyl-3,7-dihydro-7-(phenylmethyl)-1H-purine-2,6-dione
- IUPAC
- 7-benzyl-8-chloro-1,3-diethylpurine-2,6-dione
Names & synonyms
SCHEMBL555828DTXSID8011560108-Chloro-1,3-diethyl-3,7-dihydro-7-(phenylmethyl)-1H-purine-2,6-dione454710-17-97-Benzyl-8-chloro-1,3-diethyl-3,7-dihydro-1H-purine-2,6-dione
Database identifiers
- CAS
454710-17-9- PubChem CID
- 21958545
- DTXSID
DTXSID801156010
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 469
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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