286558 <common-name>8-chloro-1,3-dimethyl-7-(2-nitrophenyl)purine-2,6-dione</common-name> <description>8-chloro-1,3-dimethyl-7-(2-nitrophenyl)purine-2,6-dione belongs to the purines and purine derivatives, a subclass of imidazopyrimidines within the organic compounds. It has the chemical formula C13H10ClN5O4 and an average molecular weight of 335.70 g/mol. This compound is further classified as an organoheterocyclic compound.</description> <cas>72898-63-6</cas> <pubchem-id>3055766</pubchem-id> <chemical-formula>C13H10ClN5O4</chemical-formula> <weight>335.7</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">2026-08-27T22:47:08Z</created-at> <updated-at type="dateTime">2026-08-27T22:47:08Z</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>CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Cl)C3=CC=CC=C3[N+](=O)[O-]</moldb-smiles> <moldb-formula>C13H10ClN5O4</moldb-formula> <moldb-inchi>InChI=1S/C13H10ClN5O4/c1-16-10-9(11(20)17(2)13(16)21)18(12(14)15-10)7-5-3-4-6-8(7)19(22)23/h3-6H,1-2H3</moldb-inchi> <moldb-inchikey>TUDUFYVNIDFZDR-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">335.0421315</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2</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>CHEM282451</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-chloro-1,3-dimethyl-7-(2-nitrophenyl)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>CED0238359</sync-id> <structure-inchikey>TUDUFYVNIDFZDR-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>800000100000000000000000000000000000020000000002000002000008000000000000020000000000680000000000000480000000000000000000020000000000000001800000000400010400000000000000200000008000000200000000100000000000000000000008000000040000000800000000000004000000000001100000000000000200000000100100000000000000000080000000000000080000000000000000000000000000000000000000000000000010000000010008000000000000200000000000000000000000001000040000000000000000000009000000040000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`������@(������@(������@(������@(�������(������@(������@(�������(�������`������@(������@(������@(������� �����@(������@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">2026-09-19T05:00:11Z</structure-indexed-at> </compound>