Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride

Substructure search Find similar structures

Basic information

CAS: 60452-14-4
Standard SMILES: CCN(CC)CCn1c(C(O)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.Cl
InChIKey: QPUCQMFFYMYWCS-UHFFFAOYSA-N
Molecular formula: C20H28ClN5O3
Average molar mass: 421.9 g/mol
Monoisotopic mass: 421.1880675

Names & identifiers

Preferred name: Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride
IUPAC: 7-[2-(diethylamino)ethyl]-8-[hydroxy(phenyl)methyl]-1,3-dimethylpurine-2,6-dione;hydrochloride

Names & synonyms

7-(beta-Diethylaminoethyl)-8-(alpha-hydroxybenzyl)theophylline hydrochloride60452-14-4Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochlorideRefChem:384445BZLDTXSID909758597-[2-(Diethylamino)ethyl]-8-[hydroxy(phenyl)methyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione--hydrogen chloride (1/1)

Database identifiers

CAS: 60452-14-4
PubChem CID: 108459
DTXSID: DTXSID90975859

Properties

Computed structural properties

Topological polar surface area: 81.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 29
Formal charge: 0
Complexity: 564

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…