41849 <common-name>Molybdopterin-AMP</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C20H26N10O12P2S2</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">2016-05-27T00:30:31Z</created-at> <updated-at type="dateTime">2016-11-09T01:22:19Z</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>NC1=NC2=C(NC3C(N2)OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC4=C2N=CN=C4N)C(S)=C3S)C(=O)N1</moldb-smiles> <moldb-formula>C20H26N10O12P2S2</moldb-formula> <moldb-inchi>InChI=1S/C20H26N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33)</moldb-inchi> <moldb-inchikey>XJXFAXLUOKQPAQ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">724.558</moldb-average-mass> <moldb-mono-mass type="decimal">724.06483075</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>CHEM040744</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 nil="true"/> <moldb-polar-surface-area>322.36999999999995</moldb-polar-surface-area> <moldb-refractivity>169.254</moldb-refractivity> <moldb-polarizability>62.78370306103884</moldb-polarizability> <moldb-rotatable-bond-count>9</moldb-rotatable-bond-count> <moldb-acceptor-count>17</moldb-acceptor-count> <moldb-donor-count>11</moldb-donor-count> <moldb-pka-strongest-acidic>1.8526722877795905</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>4.005858397898807</moldb-pka-strongest-basic> <moldb-physiological-charge>-3</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>-0.36</moldb-alogps-logp> <moldb-alogps-logs>-2.43</moldb-alogps-logs> <moldb-alogps-solubility>2.72e+00 g/l</moldb-alogps-solubility> </compound>