351781 <common-name>7-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4,4,5-trimethyl-7-oxohepta-2,5-dienoic acid</common-name> <description>7-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4,4,5-trimethyl-7-oxohepta-2,5-dienoic acid has the chemical formula C31H48N7O19P3S. With an average molecular weight of 947.70 g/mol, 7-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4,4,5-trimethyl-7-oxohepta-2,5-dienoic acid is a heavy molecule.</description> <cas nil="true"/> <pubchem-id>139031182</pubchem-id> <chemical-formula>C31H48N7O19P3S</chemical-formula> <weight>947.7</weight> <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">2026-08-31T17:41:31Z</created-at> <updated-at type="dateTime">2026-08-31T17:41:31Z</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>CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C(C)(C)C=CC(=O)O</moldb-smiles> <moldb-formula>C31H48N7O19P3S</moldb-formula> <moldb-inchi>InChI=1S/C31H48N7O19P3S/c1-17(30(2,3)8-6-20(40)41)12-21(42)61-11-10-33-19(39)7-9-34-28(45)25(44)31(4,5)14-54-60(51,52)57-59(49,50)53-13-18-24(56-58(46,47)48)23(43)29(55-18)38-16-37-22-26(32)35-15-36-27(22)38/h6,8,12,15-16,18,23-25,29,43-44H,7,9-11,13-14H2,1-5H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18-,23-,24-,25+,29-/m1/s1</moldb-inchi> <moldb-inchikey>DEQKKPDRDCEPQL-VEUYLGJJSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">947.1938545</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-3.4</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>CHEM347674</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>7-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4,4,5-trimethyl-7-oxohepta-2,5-dienoic acid</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Lipids and lipid-like molecules</superklass> <klass>Fatty Acyls</klass> <subklass>Fatty acyl thioesters</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0302079</sync-id> <structure-inchikey>DEQKKPDRDCEPQL-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>400400014040080000108000000028000000000000000000a4084000100000000000000000000000000000000210002004800000024000000080000003400020000000000000000440000400200000001020801000000300000000000000400000001002012000000000000100000000000000000900000020008800000000580040000040000040011000008000820080009082108800000000000014400000000080000000000000000000288000000000000000085000000100000000000801000008480004000000000000040000000000008000080808000000000000000000201000020000001040000000000440000002000000000000000400400000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAA9AAAAPwAAAIABBgBgAAAAAQMGACgAAAAD BAYAaAAAAAMDAQYAKAAAAAMECAAoAAAAAwIQACAAAAACBgBgAAAAAgIGAGAA AAACAgcAaAAAAAMCAQYAKAAAAAMECAAoAAAAAwIGAGAAAAACAgYAYAAAAAIC BwBoAAAAAwIBBgAoAAAAAwQIACgAAAADAgYAYAAAAAMBBgAgAAAABAYAYAAA AAEDBgBgAAAAAQMGAGAAAAACAggAIAAAAAIPACAAAAAFCAAoAAAAAwIIAGAA AAABAQgAIAAAAAIPACAAAAAFCAAoAAAAAwIIAGAAAAABAQgAIAAAAAIGAGAA AAACAgYAYAAAAAMBBgBgAAAAAwEGAGAAAAADAQYAYAAAAAMBCAAgAAAAAgdA KAAAAAMDBkBoAAAAAwMBB0AoAAAAAwMGQCgAAAADBAZAKAAAAAMEB0AoAAAA AwMGQGgAAAADAwEHQCgAAAADAwZAKAAAAAMEBwBoAAAAAwECCABgAAAAAQEI ACAAAAACDwAgAAAABQgAKAAAAAMCCABgAAAAAQEIAGAAAAABAQgAYAAAAAEB BgAgAAAABAYAYAAAAAEDBgBgAAAAAQMGAGgAAAADAwEGAGgAAAADAwEGACgA AAADBAgAKAAAAAMCCABoAAAAAwEBCwABAAECKAICAyADBCgCAwUABQYABgcA BwgACAkgCQooAgkLAAsMAAwNAA0OIA4PKAIOEAAQEQAREgAREwARFAAUFQAV FgAWFwgCFhgAFhkAGRoAGhsIAhocABodAB0eAB4fAB8gACAhACEiACIjACIk ACQlaAwlJmgMJidoDCcoaAwoKWgMKSpoDCoraAwrLGgMKC0gIS4AIC8ALzAA MDEIAjAyADAzABA0AAE1ADU2ADU3ADU4ADg5KAI5OiA6OygCOjwgIx8ALCRo DCwnaAxCAwAAAAUfICEiIwUlJCwnJgYoKSorLCcXBAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:49:40Z</structure-indexed-at> </compound>