46753 <common-name>1-[5-({[({[5-(6-amino-9H-purin-9-yl)-4-(hydrogen phosphonatooxy)-3-hydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1λ⁵-pyridin-1-ylium</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id>3298368</pubchem-id> <chemical-formula>C21H26N7O17P3</chemical-formula> <weight nil="true"/> <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">2016-06-03T13:33:07Z</created-at> <updated-at type="dateTime">2026-03-27T00:38:02Z</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>NC1=C2N=CN(C3OC(COP([O-])(=O)OP(O)(=O)OCC4OC(C(O)C4O)[N+]4=CC=CC(=C4)C([O-])=N)C(O)C3OP(O)([O-])=O)C2=NC=N1</moldb-smiles> <moldb-formula>C21H26N7O17P3</moldb-formula> <moldb-inchi>InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-2</moldb-inchi> <moldb-inchikey>XJLXINKUBYWONI-UHFFFAOYSA-L</moldb-inchikey> <moldb-average-mass type="decimal">741.393</moldb-average-mass> <moldb-mono-mass type="decimal">741.060900559</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>2546810</chemspider-id> <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>CHEM045648</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>chemicalize.org</stoff-ident-origin> <stoff-ident-id>SI00008678</stoff-ident-id> <susdat-id>NS00006171</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>374.2700000000001</moldb-polar-surface-area> <moldb-refractivity>172.1133</moldb-refractivity> <moldb-polarizability>61.10835300100284</moldb-polarizability> <moldb-rotatable-bond-count>13</moldb-rotatable-bond-count> <moldb-acceptor-count>18</moldb-acceptor-count> <moldb-donor-count>7</moldb-donor-count> <moldb-pka-strongest-acidic>0.6557557049821319</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>6.46734955573658</moldb-pka-strongest-basic> <moldb-physiological-charge>-3</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>-0.84</moldb-alogps-logp> <moldb-alogps-logs>-1.98</moldb-alogps-logs> <moldb-alogps-solubility>8.66e+00 g/l</moldb-alogps-solubility> </compound>