20101 <common-name>Abacavir</common-name> <description nil="true"/> <cas>136470-78-5</cas> <pubchem-id>441300</pubchem-id> <chemical-formula>C14H18N6O</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">2016-05-22T05:44:50Z</created-at> <updated-at type="dateTime">2026-05-14T16:56:44Z</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>DB01048</drugbank-id> <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>[H][C@]1(CO)C[C@@]([H])(C=C1)N1C=NC2=C(NC3CC3)NC(=N)N=C12</moldb-smiles> <moldb-formula>C14H18N6O</moldb-formula> <moldb-inchi>InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10-/m1/s1</moldb-inchi> <moldb-inchikey>MCGSCOLBFJQGHM-PSASIEDQSA-N</moldb-inchikey> <moldb-average-mass type="decimal">286.339</moldb-average-mass> <moldb-mono-mass type="decimal">286.154209224</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>0.39</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>390063</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>CHEM018996</chemdb-id> <dsstox-id>DTXSID4046444</dsstox-id> <toxcast-id>46444</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00007385</susdat-id> <iupac>[(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl]methanol</iupac> <moldb-polar-surface-area>96.1</moldb-polar-surface-area> <moldb-refractivity>100.2263</moldb-refractivity> <moldb-polarizability>30.7446656726363</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>7</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>9.752274015642332</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>1.5895053415617695</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>-0.17</moldb-alogps-logp> <moldb-alogps-logs>-3.26</moldb-alogps-logs> <moldb-alogps-solubility>1.58e-01 g/l</moldb-alogps-solubility> </compound>