<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">351731</id>
  <title nil="true"/>
  <common-name>3-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-benzyl-3-oxopropanoic acid</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>162370979</pubchem-id>
  <chemical-formula>C31H44N7O19P3S</chemical-formula>
  <weight>943.7</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">2026-08-31T17:36:19Z</created-at>
  <updated-at type="dateTime">2026-08-31T17:36:19Z</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(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C(CC4=CC=CC=C4)C(=O)O)O</moldb-smiles>
  <moldb-formula>C31H44N7O19P3S</moldb-formula>
  <moldb-inchi>InChI=1S/C31H44N7O19P3S/c1-31(2,24(41)27(42)34-9-8-20(39)33-10-11-61-30(45)18(29(43)44)12-17-6-4-3-5-7-17)14-54-60(51,52)57-59(49,50)53-13-19-23(56-58(46,47)48)22(40)28(55-19)38-16-37-21-25(32)35-15-36-26(21)38/h3-7,15-16,18-19,22-24,28,40-41H,8-14H2,1-2H3,(H,33,39)(H,34,42)(H,43,44)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18?,19-,22-,23-,24+,28-/m1/s1</moldb-inchi>
  <moldb-inchikey>DRQIVITWDNJGHP-LNSOOWQSSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">943.1625544</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>-4</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>CHEM347624</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>3-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-benzyl-3-oxopropanoic acid</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>Lipids and lipid-like molecules</superklass>
  <klass>Fatty Acyls</klass>
  <subklass>Fatty acyl thioesters</subklass>
  <paper-count type="integer" nil="true"/>
  <sync-id>CED0302029</sync-id>
  <structure-inchikey>DRQIVITWDNJGHP-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>400400004040080000118000000028000000000000000000a4004000100000000000000000000000000000000210006004800200024000000000000003410020000000000000000440000400200000001020801000000100000000000000400000001000012000000001004100000000000000000900000020000800000000180040000040200000811000000000800080009082100100000000000014400000000000000000000000000000080000000000000000085000000100000004000201000008480004000000000000000000000000008000080808000220000000000000201000020800001040000000000440000002000000000000000400400000</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���h���h���h���h��� ���������� ���!��"��#�#$�$%(�$&amp; &amp;'�'(�()�)*(�)+ +,�,-�-.�./�/0��/1�12�23�34h�45h�56h�67h�78h�19�9:(�9; #&lt;������h���h�83h�B������������������������456783����������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T05:49:38Z</structure-indexed-at>
</compound>
