312472 <common-name>7-[(e)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione</common-name> <description>7-[(e)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione is a chemical compound with the formula C18H20ClN5O2. It has an average molecular weight of 373.80 g/mol.</description> <cas nil="true"/> <pubchem-id>1084959</pubchem-id> <chemical-formula>C18H20ClN5O2</chemical-formula> <weight>373.8</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">2026-08-29T08:56:48Z</created-at> <updated-at type="dateTime">2026-08-29T08:56:48Z</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>CC1=CC(=CC=C1)NC2=NC3=C(N2CC=C(C)Cl)C(=O)N(C(=O)N3C)C</moldb-smiles> <moldb-formula>C18H20ClN5O2</moldb-formula> <moldb-inchi>InChI=1S/C18H20ClN5O2/c1-11-6-5-7-13(10-11)20-17-21-15-14(24(17)9-8-12(2)19)16(25)23(4)18(26)22(15)3/h5-8,10H,9H2,1-4H3,(H,20,21)/b12-8+</moldb-inchi> <moldb-inchikey>XXTPJXYYTPGKMM-XYOKQWHBSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">373.1305526</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.2</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>CHEM308365</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-[(e)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(3-methylanilino)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>CED0263406</sync-id> <structure-inchikey>XXTPJXYYTPGKMM-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>800000000000000000040000000100000000000000000000000000400020004000000008002000008000000000000000000100100480000000000000080000000000000000000020000000000201000000000000000010000000210000000000000000100010008000000100000000000000000004408001000140000000800000000000004080000000000000000000000000200000000800100000000000000000080000000000002080000000000000010000000000000000000000000000000000200000000010008000002000000280000000000000000100000001000041000000000000010400000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>503640008d12864481000b648168a001101014028115204000376840822049cc443220511b8000000108411804e0001004600226508c320100a6e43900a1c000c7110c0812d054001090104000721200088485f151215f72420405625022d8440c3805270048220160c18410dd940001308680708101c0045118286002790802146c00094ef88208480602708e2c0008bd1e889244401e8a14201d2020c000a480d310120092c00012000968517c27100ac00002a941084018a06210acc04213a10050e424d0173341819400541102c00d410000030950200d0022040a00030091104510188d020000000411d9122080081102309446060e010810007a000402</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`������@(������@h�������@(������@h�������@h�������@h��������h�������@(������@(������@(������@(������@(�������`�������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">2026-09-19T05:19:25Z</structure-indexed-at> </compound>