311661 <common-name>7-[(z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2e)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id>9619247</pubchem-id> <chemical-formula>C18H18ClN7O4</chemical-formula> <weight>431.8</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">2026-08-29T07:58:10Z</created-at> <updated-at type="dateTime">2026-08-29T07:58:10Z</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(=CCN1C2=C(N=C1NN=CC3=CC(=CC=C3)[N+](=O)[O-])N(C(=O)N(C2=O)C)C)Cl</moldb-smiles> <moldb-formula>C18H18ClN7O4</moldb-formula> <moldb-inchi>InChI=1S/C18H18ClN7O4/c1-11(19)7-8-25-14-15(23(2)18(28)24(3)16(14)27)21-17(25)22-20-10-12-5-4-6-13(9-12)26(29)30/h4-7,9-10H,8H2,1-3H3,(H,21,22)/b11-7-,20-10+</moldb-inchi> <moldb-inchikey>KRVZVPVSLLQPFI-KBNINJOHSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">431.1108798</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.7</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>CHEM307554</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-[(z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2e)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-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>CED0262611</sync-id> <structure-inchikey>KRVZVPVSLLQPFI-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>800000000000000000040000000000000000000000000000000000400420000000000000002000008000000000000000000100000480000000000000080000000000002000000020000000000200001004000000400010000000210000000200000080100010008000000100000000040000000000408001000040000000800000000000004090000000001000000000000000200020000800100000000000400000080000000000002081010000000000010000000000000000000000000020000000200000000010008000000000000200000010000000400000000001001041000000000000000c00001000000000000000004000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ�������������������� ���€���`�������(�������h��������`������@(������@(������@(������@(������@(�������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">2026-09-19T05:18:47Z</structure-indexed-at> </compound>