1H-Purine-2,6-dione, 3,7-dihydro-7-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-1,3-dimethyl-, hydrochloride

HCID 3051616

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Basic information

CAS: 67553-51-9
Standard SMILES: CC(CCn1cnc2c1c(=O)n(C)c(=O)n2C)NCCc1ccc(O)c(O)c1.Cl
InChIKey: LOIGLPHHYOYWFK-UHFFFAOYSA-N
Molecular formula: C19H26ClN5O4
Average molar mass: 423.9 g/mol
Monoisotopic mass: 423.167332

Names & identifiers

Preferred name: 1H-Purine-2,6-dione, 3,7-dihydro-7-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-1,3-dimethyl-, hydrochloride
IUPAC: 7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride

Names & synonyms

7-(3-(2-(3,4-Dihydroxyphenyl)ethylamino)butyl)theophylline hydrochloride67553-51-91H-Purine-2,6-dione, 3,7-dihydro-7-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-1,3-dimethyl-, hydrochlorideRefChem:239625DTXSID309869247-(3-{[2-(3,4-Dihydroxyphenyl)ethyl]amino}butyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione--hydrogen chloride (1/1)

Database identifiers

CAS: 67553-51-9
PubChem CID: 3051616
DTXSID: DTXSID30986924

Properties

Computed structural properties

Topological polar surface area: 111 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 6
Rotatable bonds: 7
Heavy atoms: 29
Formal charge: 0
Complexity: 577

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