Theophylline, 7-(4-(4-(p-fluorophenyl)-1-piperazinyl)butyl)-, dihydrochloride
Basic information
- CAS
81996-58-9- Standard SMILES
Cl.Cl.Cn1c(=O)c2c(ncn2CCCCN2CCN(c3ccc(F)cc3)CC2)n(C)c1=O- InChIKey
GSWLTAOTYYLONS-UHFFFAOYSA-N- Molecular formula
- C21H29Cl2FN6O2
- Average molar mass
- 487.4 g/mol
- Monoisotopic mass
- 486.1713077
Names & identifiers
- Preferred name
- Theophylline, 7-(4-(4-(p-fluorophenyl)-1-piperazinyl)butyl)-, dihydrochloride
- IUPAC
- 7-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride
Names & synonyms
Theophylline, 7-(4-(4-(p-fluorophenyl)-1-piperazinyl)butyl)-, dihydrochloride7-(4-(4-(p-Fluorophenyl)-1-piperazinyl)butyl)theophylline, dihydrochloride81996-58-9DTXSID602314991H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(4-(4-(4-fluorophenyl)-1-piperazinyl)butyl)-,7-(4-(4-(p-Fluorophenyl)piperazinyl-(1))-n-butyl)-theophyllin dihydrochlorid [German]7-(4-(4-(p-Fluorophenyl)piperazinyl-(1))-n-butyl)-theophyllin dihydrochloridRefChem:384438DTXCID101539907-{4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione--hydrogen chloride (1/2)
Database identifiers
- CAS
81996-58-9- PubChem CID
- 3067784
- DTXSID
DTXSID60231499
Properties
Computed structural properties
- Topological polar surface area
- 64.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 621
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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