<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">332356</id>
  <title nil="true"/>
  <common-name>[[(2r,3s,4r,5r)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-oxo-1h-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>136192483</pubchem-id>
  <chemical-formula>C22H28N5O15P2+</chemical-formula>
  <weight>664.4</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">2026-08-30T13:31:40Z</created-at>
  <updated-at type="dateTime">2026-08-30T13:31:40Z</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(=O)C1=C[N+](=CC=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CNC5=O)O)O)O)O</moldb-smiles>
  <moldb-formula>C22H28N5O15P2+</moldb-formula>
  <moldb-inchi>InChI=1S/C22H27N5O15P2/c1-10(28)11-3-2-4-26(5-11)21-17(31)15(29)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(30)18(32)22(41-13)27-9-25-14-19(27)23-8-24-20(14)33/h2-5,8-9,12-13,15-18,21-22,29-32H,6-7H2,1H3,(H2-,23,24,33,34,35,36,37)/p+1/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1</moldb-inchi>
  <moldb-inchikey>OFZRVBGRUHGJOH-RBEMOOQDSA-O</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">664.1057142</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>-5.4</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>CHEM328249</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>[[(2r,3s,4r,5r)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-oxo-1h-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate</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>Nucleosides, nucleotides, and analogues</superklass>
  <klass>(5'-&gt;5')-dinucleotides</klass>
  <subklass nil="true"/>
  <paper-count type="integer" nil="true"/>
  <sync-id>CED0282874</sync-id>
  <structure-inchikey>OFZRVBGRUHGJOH-UHFFFAOYSA-O</structure-inchikey>
  <structure-fingerprint>80000108000000000000000000004000000a0000000000000000000000000000020000000020800002000000000000000000201000002000000000000000000000040000200204000000020800000000100004000000002000000000000032000002000000100000000000000000900000000040800001000580000000040000000811000200000800000000080000000000000000004400000000000000000000000000000084000000000000000084000000100000000008001000000000000000000000000400000000002008000080808004200000800000200000800020800000042000000000440000000001800004000000002000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ����������������,���0���€���`�������(�������(������@(������@h�������`*�������@h�������@h�������@h��������`�������`�������`�������`������� ������`������� ������ ������(�������`������� ������ ������(�������`������� ������`�������`�������`�������`�������`������� �����@(������@h�������@(������@(������@(������@(������@h�������@8�������@(�������(�������`�������`�������`�������`�����������(��� ��h���h���h���h���h��	�	
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	�����������"! �#$%&amp;!"����������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T05:34:38Z</structure-indexed-at>
</compound>
