46200 <common-name>8-Bromo-7-but-2-inyl-3-methyl-3,7-dihydro-purin-2,6-dione</common-name> <description>8-Bromo-7-but-2-inyl-3-methyl-3,7-dihydro-purin-2,6-dione belongs to the purines and purine derivatives, a subclass of imidazopyrimidines within the organic compounds. This organic compound has the chemical formula C10H9BrN4O2 and an average molecular weight of 297.11 g/mol. It has been identified in one recorded source: drinking water and water supply. The recorded exposure route for this substance is oral.</description> <cas>666816-98-4</cas> <pubchem-id>21088927</pubchem-id> <chemical-formula>C10H9BrN4O2</chemical-formula> <weight nil="true"/> <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">2016-06-03T12:49:49Z</created-at> <updated-at type="dateTime">2026-03-26T22:59:08Z</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>CC#CCN1C(Br)=NC2=C1C(O)=NC(=O)N2C</moldb-smiles> <moldb-formula>C10H9BrN4O2</moldb-formula> <moldb-inchi>InChI=1S/C10H9BrN4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16/h5H2,1-2H3,(H,13,16,17)</moldb-inchi> <moldb-inchikey>HFZOBQSHTNNKFY-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">297.112</moldb-average-mass> <moldb-mono-mass type="decimal">295.990889</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>19897649</chemspider-id> <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>CHEM045095</chemdb-id> <dsstox-id>DTXSID40610667</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00007193</stoff-ident-id> <susdat-id>NS00004987</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>70.72</moldb-polar-surface-area> <moldb-refractivity>65.96199999999999</moldb-refractivity> <moldb-polarizability>25.053840983708177</moldb-polarizability> <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>6.286294591362567</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.0277212577697865</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>1.31</moldb-alogps-logp> <moldb-alogps-logs>-2.87</moldb-alogps-logs> <moldb-alogps-solubility>4.02e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organoheterocyclic compounds</superklass> <klass>Imidazopyrimidines</klass> <subklass>Purines and purine derivatives</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0128306</sync-id> <structure-inchikey>HFZOBQSHTNNKFY-UHFFFAOYSA-N</structure-inchikey> 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<structure-indexed-at type="dateTime">2026-09-19T04:13:17Z</structure-indexed-at> </compound>