36663 <common-name>Phosphoribosyl-ATP</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C15H26N5O20P4</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">2016-05-26T05:53:00Z</created-at> <updated-at type="dateTime">2016-11-09T01:21:20Z</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=[N+](C=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(O)C1O)C1OC(COP(O)(O)=O)C(O)C1O</moldb-smiles> <moldb-formula>C15H26N5O20P4</moldb-formula> <moldb-inchi>InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H6,25,26,27,28,29,30,31,32,33,34)/p+1</moldb-inchi> <moldb-inchikey>KYTPWZMUSLPBJZ-UHFFFAOYSA-O</moldb-inchikey> <moldb-average-mass type="decimal">720.2835</moldb-average-mass> <moldb-mono-mass type="decimal">720.012159345</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>CHEM035558</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>386.5699999999999</moldb-polar-surface-area> <moldb-refractivity>132.85679999999994</moldb-refractivity> <moldb-polarizability>57.45685484996005</moldb-polarizability> <moldb-rotatable-bond-count>12</moldb-rotatable-bond-count> <moldb-acceptor-count>19</moldb-acceptor-count> <moldb-donor-count>11</moldb-donor-count> <moldb-pka-strongest-acidic>1.032243310423227</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>0.5435113846530919</moldb-pka-strongest-basic> <moldb-physiological-charge>-4</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>-0.04</moldb-alogps-logp> <moldb-alogps-logs>-2.20</moldb-alogps-logs> <moldb-alogps-solubility>4.75e+00 g/l</moldb-alogps-solubility> </compound>