21966 <common-name>Argatroban monohydrate</common-name> <description>Argatroban monohydrate belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. It has the chemical formula C23H38N6O6S. With an average molecular weight of 526.65 g/mol, Argatroban monohydrate is a heavy molecule.</description> <cas>141396-28-3</cas> <pubchem-id nil="true"/> <chemical-formula>C23H38N6O6S</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">2016-05-22T07:30:41Z</created-at> <updated-at type="dateTime">2026-04-05T16:10:23Z</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>O.[H][C@@](CCCNC(N)=N)(NS(=O)(=O)C1=CC=CC2=C1NC[C@]([H])(C)C2)C(=O)N1CC[C@@]([H])(C)C[C@]1([H])C(O)=O</moldb-smiles> <moldb-formula>C23H38N6O6S</moldb-formula> <moldb-inchi>InChI=1S/C23H36N6O5S.H2O/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19;/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26);1H2/t14-,15-,17+,18-;/m1./s1</moldb-inchi> <moldb-inchikey>AIEZTKLTLCMZIA-VJCHTHLQSA-N</moldb-inchikey> <moldb-average-mass type="decimal">526.65</moldb-average-mass> <moldb-mono-mass type="decimal">526.257354142</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>CHEM020861</chemdb-id> <dsstox-id>DTXSID5057888</dsstox-id> <toxcast-id>57888</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00076345</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>177.70999999999998</moldb-polar-surface-area> <moldb-refractivity>143.82900000000004</moldb-refractivity> <moldb-polarizability>52.38955325992039</moldb-polarizability> <moldb-rotatable-bond-count>8</moldb-rotatable-bond-count> <moldb-acceptor-count>9</moldb-acceptor-count> <moldb-donor-count>6</moldb-donor-count> <moldb-pka-strongest-acidic>3.0579967502824115</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>11.802766709486892</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>0.04</moldb-alogps-logp> <moldb-alogps-logs>-3.48</moldb-alogps-logs> <moldb-alogps-solubility>1.68e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Carboxylic acids and derivatives</klass> <subklass>Amino acids, peptides, and analogues</subklass> <paper-count type="integer">3</paper-count> <sync-id>CED0004605</sync-id> <structure-inchikey>AIEZTKLTLCMZIA-VJCHTHLQSA-N</structure-inchikey> 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