322746 <common-name>7-methyl-8-[(e)-2-(3-nitrophenyl)ethenyl]-1,3-dipropylpurine-2,6-dione</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id>5374479</pubchem-id> <chemical-formula>C20H23N5O4</chemical-formula> <weight>397.4</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">2026-08-29T23:04:25Z</created-at> <updated-at type="dateTime">2026-08-29T23:04:25Z</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>CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)C=CC3=CC(=CC=C3)[N+](=O)[O-])C</moldb-smiles> <moldb-formula>C20H23N5O4</moldb-formula> <moldb-inchi>InChI=1S/C20H23N5O4/c1-4-11-23-18-17(19(26)24(12-5-2)20(23)27)22(3)16(21-18)10-9-14-7-6-8-15(13-14)25(28)29/h6-10,13H,4-5,11-12H2,1-3H3/b10-9+</moldb-inchi> <moldb-inchikey>FSQZXSLHVPLXTR-MDZDMXLPSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">397.1750042</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.5</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>CHEM318639</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>7-methyl-8-[(e)-2-(3-nitrophenyl)ethenyl]-1,3-dipropylpurine-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>Organoheterocyclic compounds</superklass> <klass>Imidazopyrimidines</klass> <subklass>Purines and purine derivatives</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0273448</sync-id> <structure-inchikey>FSQZXSLHVPLXTR-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>8000000002000000000000000000000000000000000000000000020000200000000000800020000000000000000001000000000000800010000004000800008000000020000000200000000002000010000000004000100000202000080012000000001000000000000001000000000000100000000000010000400000008000000000002040000000000810000000000000000000200000000000000000004000000800000000000000800000000000000000000000040000000000000000a0000000000000000000008000000000000200000000000000400000000001000040000000002000000800001000000000000000004040</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`�������`�������`������@(������@(������@(������@(�������(������@(������@(�������(�������`�������`�������`������@(������@(������@(�������h��������h�������@(������@h�������@(������@h�������@h�������@h������� *��������(������ *���ÿ����`�����������������h���h���h���(���h�� h� (�������� ���h���h���h��� ��(��� ��h���h���h���h���h��� ��(��� ��� �h���h���h�B������ ���������������������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:27:11Z</structure-indexed-at> </compound>