<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">335864</id>
  <title nil="true"/>
  <common-name>7-[2-[[(4-methoxyphenyl)-phenylmethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>100143</pubchem-id>
  <chemical-formula>C23H25N5O3</chemical-formula>
  <weight>419.5</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">2026-08-30T18:07:18Z</created-at>
  <updated-at type="dateTime">2026-08-30T18:07:18Z</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)CCNC(C3=CC=CC=C3)C4=CC=C(C=C4)OC</moldb-smiles>
  <moldb-formula>C23H25N5O3</moldb-formula>
  <moldb-inchi>InChI=1S/C23H25N5O3/c1-26-21-20(22(29)27(2)23(26)30)28(15-25-21)14-13-24-19(16-7-5-4-6-8-16)17-9-11-18(31-3)12-10-17/h4-12,15,19,24H,13-14H2,1-3H3</moldb-inchi>
  <moldb-inchikey>PSXHWYTZGBOTRY-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">419.1957397</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>2.2</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>CHEM331757</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-[2-[[(4-methoxyphenyl)-phenylmethyl]amino]ethyl]-1,3-dimethylpurine-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>Benzenoids</superklass>
  <klass>Benzene and substituted derivatives</klass>
  <subklass>Diphenylmethanes</subklass>
  <paper-count type="integer" nil="true"/>
  <sync-id>CED0286330</sync-id>
  <structure-inchikey>PSXHWYTZGBOTRY-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>40000000400000000000800000000000000000000000000000000000000000000000000000000020200000000000002004008000000000000000000000000080000000000000080200000000000000000020001000000100000200000000000010060000000000010040000000000000000000000900000000000000000000008000000040000040800000000000004080000000008110000000000000200020000000100000000000000401080200000000000088090000000000000000000080000000000400000000000000000000000000008000000000000200000000000000000000000005000040000800000000000000000000000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ��������������������"���€���`������@(������@(������@(������@(�������(������@(������@(�������(�������`������@(������@h�������@(�������`�������`�������`�������`������@(������@h�������@h�������@h�������@h�������@h�������@(������@h�������@h�������@(������@h�������@h��������(�������`�����������h���h���h���(���h���h���(��	��
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  <structure-indexed-at type="dateTime">2026-09-19T05:37:28Z</structure-indexed-at>
</compound>
