35889 <common-name>NADP</common-name> <description nil="true"/> <cas>53-59-8</cas> <pubchem-id>5886</pubchem-id> <chemical-formula>C21H29N7O17P3</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">2016-05-26T05:13:06Z</created-at> <updated-at type="dateTime">2026-05-14T17:50:11Z</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>DB03461</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>NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O</moldb-smiles> <moldb-formula>C21H29N7O17P3</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+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1</moldb-inchi> <moldb-inchikey>XJLXINKUBYWONI-NNYOXOHSSA-O</moldb-inchikey> <moldb-average-mass type="decimal">744.4129</moldb-average-mass> <moldb-mono-mass type="decimal">744.083277073</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-11</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>CHEM034784</chemdb-id> <dsstox-id>DTXSID30861580</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00070399</susdat-id> <iupac>1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium</iupac> <moldb-polar-surface-area>364.7899999999999</moldb-polar-surface-area> <moldb-refractivity>152.86979999999994</moldb-refractivity> <moldb-polarizability>60.89042519187588</moldb-polarizability> <moldb-rotatable-bond-count>13</moldb-rotatable-bond-count> <moldb-acceptor-count>17</moldb-acceptor-count> <moldb-donor-count>9</moldb-donor-count> <moldb-pka-strongest-acidic>0.6557887325664358</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>4.002014556353763</moldb-pka-strongest-basic> <moldb-physiological-charge>-3</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>-0.78</moldb-alogps-logp> <moldb-alogps-logs>-2.27</moldb-alogps-logs> <moldb-alogps-solubility>4.15e+00 g/l</moldb-alogps-solubility> </compound>