306558 <common-name>8-bromo-7-[2-(4-ethylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione</common-name> <description>8-bromo-7-[2-(4-ethylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. It has the chemical formula C17H17BrN4O3 and an average molecular weight of 405.20 g/mol. This substance is further classified as an organic oxygen compound.</description> <cas>96885-28-8</cas> <pubchem-id>3024711</pubchem-id> <chemical-formula>C17H17BrN4O3</chemical-formula> <weight>405.2</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2026-08-29T00:22:09Z</created-at> <updated-at type="dateTime">2026-08-29T00:22:09Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CCC1=CC=C(C=C1)C(=O)CN2C3=C(N=C2Br)N(C(=O)N(C3=O)C)C</moldb-smiles> <moldb-formula>C17H17BrN4O3</moldb-formula> <moldb-inchi>InChI=1S/C17H17BrN4O3/c1-4-10-5-7-11(8-6-10)12(23)9-22-13-14(19-16(22)18)20(2)17(25)21(3)15(13)24/h5-8H,4,9H2,1-3H3</moldb-inchi> <moldb-inchikey>AWIGUZKVXQXREY-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">404.0484</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.9</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM302451</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>8-bromo-7-[2-(4-ethylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Organic oxygen compounds</superklass> <klass>Organooxygen compounds</klass> <subklass>Carbonyl compounds</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0257615</sync-id> <structure-inchikey>AWIGUZKVXQXREY-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>80000000000000004000000000000000000000000000000000008200022000000000000000200000800000000000000100000000048000000000000008000000000000000000002000000000000000040080000000001000000021000000000000000000000000000000010000000000000000000000800000004000000000000000000000400000001000000000000000000020000000000010800000000000000008400000000000008040000000000000000000000000000000008000000020010000000000000004c000000000000220000000000100000000000001001041000000000400000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAZAAAAGwAAAIABBgBgAAAAAQMGAGAAAAAC AgZAKAAAAAMEBkBoAAAAAwMBBkBoAAAAAwMBBkAoAAAAAwQGQGgAAAADAwEG QGgAAAADAwEGACgAAAADBAgAKAAAAAMCBgBgAAAAAgIHQCgAAAADAwZAKAAA AAMEBkAoAAAAAwQHQCgAAAADAwZAKAAAAAMEIwAgAAAAAQdAKAAAAAMDBkAo AAAAAwQIACgAAAADAgdAKAAAAAMDBkAoAAAAAwQIACgAAAADAgYAYAAAAAED BgBgAAAAAQMLAAEAAQIAAgNoDAMEaAwEBWgMBQZoDAYHaAwFCCAICSgCCAoA CgsACwxoDAwNaAwNDmgMDg9oDA8QAA0RaAwREmgMEhMoAhIUaAwUFWgMFRYo AhQXABEYAAcCaAwPC2gMFQxoDEIDAAAABgIHBgUEAwUODQwLDwYREhQVDA0X BAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:15:01Z</structure-indexed-at> </compound>