45590 <common-name>2-[(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy]ethyl N-[(benzyloxy)carbonyl]-L-valinate</common-name> <description nil="true"/> <cas>124832-31-1</cas> <pubchem-id nil="true"/> <chemical-formula>C21H26N6O6</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">2016-06-03T12:17:51Z</created-at> <updated-at type="dateTime">2016-11-09T01:23:08Z</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)C(N=C(O)OCC1=CC=CC=C1)C(=O)OCCOCN1C=NC2=C1NC(=N)N=C2O</moldb-smiles> <moldb-formula>C21H26N6O6</moldb-formula> <moldb-inchi>InChI=1S/C21H26N6O6/c1-13(2)15(24-21(30)33-10-14-6-4-3-5-7-14)19(29)32-9-8-31-12-27-11-23-16-17(27)25-20(22)26-18(16)28/h3-7,11,13,15H,8-10,12H2,1-2H3,(H,24,30)(H3,22,25,26,28)</moldb-inchi> <moldb-inchikey>ZQSUAJRZJTUOEA-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">458.475</moldb-average-mass> <moldb-mono-mass type="decimal">458.191382581</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <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>CHEM044485</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006435</stoff-ident-id> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>163.64</moldb-polar-surface-area> <moldb-refractivity>128.1192</moldb-refractivity> <moldb-polarizability>46.905031006491924</moldb-polarizability> <moldb-rotatable-bond-count>12</moldb-rotatable-bond-count> <moldb-acceptor-count>10</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>4.021699134638257</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>2.961734980997299</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>1.52</moldb-alogps-logp> <moldb-alogps-logs>-3.10</moldb-alogps-logs> <moldb-alogps-solubility>3.63e-01 g/l</moldb-alogps-solubility> </compound>