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

HCID 3051615

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Basic information

CAS: 67553-50-8
Standard SMILES: Cl.Cn1c(=O)c2c(ncn2CCCNCCc2ccc(O)c(O)c2)n(C)c1=O
InChIKey: AYZUCSCKUBVYRO-UHFFFAOYSA-N
Molecular formula: C18H24ClN5O4
Average molar mass: 409.9 g/mol
Monoisotopic mass: 409.151682

Names & identifiers

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

Names & synonyms

1H-Purine-2,6-dione, 3,7-dihydro-7-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)propyl)-1,3-dimethyl-, hydrochloride7-(3-(2-(3,4-Dihydroxyphenyl)ethylamino)propyl)theophylline hydrochloride67553-50-8DTXSID90217887RefChem:239626DTXCID401403787-(3-{[2-(3,4-Dihydroxyphenyl)ethyl]amino}propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione--hydrogen chloride (1/1)

Database identifiers

CAS: 67553-50-8
PubChem CID: 3051615
DTXSID: DTXSID90217887

Properties

Computed structural properties

Topological polar surface area: 111 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 6
Rotatable bonds: 7
Heavy atoms: 28
Formal charge: 0
Complexity: 548

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