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

HCID 3051613

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Basic information

CAS: 67553-49-5
Standard SMILES: Cl.Cn1c(=O)c2c(ncn2CCNCCc2ccc(O)c(O)c2)n(C)c1=O
InChIKey: AZIYIQQYEYYCNU-UHFFFAOYSA-N
Molecular formula: C17H22ClN5O4
Average molar mass: 395.8 g/mol
Monoisotopic mass: 395.1360319

Names & identifiers

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

Names & synonyms

1H-Purine-2,6-dione, 3,7-dihydro-7-(2-((2-(3,4-dihydroxyphenyl)ethyl)amino)ethyl)-1,3-dimethyl-, hydrochloride7-(2-(2-(3,4-Dihydroxyphenyl)ethylamino)ethyl)theophylline hydrochloride67553-49-5DTXSID30217886RefChem:239611DTXCID801403777-(2-{[2-(3,4-Dihydroxyphenyl)ethyl]amino}ethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione--hydrogen chloride (1/1)

Database identifiers

CAS: 67553-49-5
PubChem CID: 3051613
DTXSID: DTXSID30217886

Properties

Computed structural properties

Topological polar surface area: 111 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 27
Formal charge: 0
Complexity: 533

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