286412 <common-name>6-[(3-chlorophenyl)methylsulfanyl]-7h-purine</common-name> <description>6-[(3-chlorophenyl)methylsulfanyl]-7h-purine belongs to the purines and purine derivatives, a subclass of imidazopyrimidines within the organic compounds. This organoheterocyclic compound has the chemical formula C12H9ClN4S and an average molecular weight of 276.75 g/mol.</description> <cas>5069-69-2</cas> <pubchem-id>96074</pubchem-id> <chemical-formula>C12H9ClN4S</chemical-formula> <weight>276.75</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">2026-08-27T22:33:35Z</created-at> <updated-at type="dateTime">2026-08-27T22:33:35Z</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>C1=CC(=CC(=C1)Cl)CSC2=NC=NC3=C2NC=N3</moldb-smiles> <moldb-formula>C12H9ClN4S</moldb-formula> <moldb-inchi>InChI=1S/C12H9ClN4S/c13-9-3-1-2-8(4-9)5-18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17)</moldb-inchi> <moldb-inchikey>KFAOWRCIGSQBSV-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">276.0236452</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.1</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>CHEM282305</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>6-[(3-chlorophenyl)methylsulfanyl]-7h-purine</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>Organoheterocyclic compounds</superklass> <klass>Imidazopyrimidines</klass> <subklass>Purines and purine derivatives</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0238217</sync-id> <structure-inchikey>KFAOWRCIGSQBSV-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>800000000000800000000800000000000400100000000080000000000000000000000000000004000000003000000000000000000001000000400000000000000000400000008080000000000000000000800000004004000000002000000000020000002000000000100000000000000000000000000008000000000001000000200000800000200000000000000000800000000000000000000000000000000000000000000000080000000000000000080800000000000000002000000000000010000000000000000000000010000000000000000220200000100000200000000000000040000000000000000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€��@h�������@h�������@(������@h�������@(������@h�������� ������`������� �����@(������@(������@h�������@(������@(������@(������@8�������@h�������@(��������h���h���h���h���h����������� � h� �h���h�� h� �h���h���h���h���h�� h�� h�B������������ �� � ��� ������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:00:04Z</structure-indexed-at> </compound>