358213 <common-name>S-[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]ethyl] 3-oxooctacosanethioate</common-name> <description>S-[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]ethyl] 3-oxooctacosanethioate has the chemical formula C49H88N7O18P3S. With an average molecular weight of 1,188 g/mol, S-[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]ethyl] 3-oxooctacosanethioate is a heavy molecule.</description> <cas nil="true"/> <pubchem-id>71581095</pubchem-id> <chemical-formula>C49H88N7O18P3S</chemical-formula> <weight>1188.2</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">2026-09-01T05:47:44Z</created-at> <updated-at type="dateTime">2026-09-01T05:47:44Z</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>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)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</moldb-smiles> <moldb-formula>C49H88N7O18P3S</moldb-formula> <moldb-inchi>InChI=1S/C49H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h35-36,38,42-44,48,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/t38-,42-,43-,44+,48-/m1/s1</moldb-inchi> <moldb-inchikey>BGWXEUDZICRUBP-YLJNVRNNSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">1187.511941</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>7</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>CHEM354106</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>S-[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]ethyl] 3-oxooctacosanethioate</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>CED0308461</sync-id> <structure-inchikey>BGWXEUDZICRUBP-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>400400004040080000108000000028000000000000000000a4004000140000000000000002000000000000000210002000800000064000000000000003400020000000000000000440010400200000001020801000000100000000002000400000001020012000000000000100000000000000000900000020000800000000180040000040000000011000000000810080009082100000000000000014401000000000000000000000000000080000000000008008085000000100000000000001000008480004000000000000000000000000008000080808000000000000000000201000020000001040000000010440000002200000000000001400400000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAABOAAAAUAAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAICBgBgAAAAAgIGAGAAAAACAgYAYAAAAAICBgBgAAAAAgIGAGAA AAACAgYAYAAAAAICBgBgAAAAAgIGAGAAAAACAgYAYAAAAAICBgBgAAAAAgIG AGAAAAACAgYAYAAAAAICBgBgAAAAAgIGAGAAAAACAgYAYAAAAAICBgBgAAAA AgIGAGAAAAACAgYAYAAAAAICBgBgAAAAAgIGAGAAAAACAgYAYAAAAAICBgBg AAAAAgIGACgAAAADBAgAKAAAAAMCBgBgAAAAAgIGACgAAAADBAgAKAAAAAMC EAAgAAAAAgYAYAAAAAICBgBgAAAAAgIHAGgAAAADAgEGACgAAAADBAgAKAAA AAMCBgBgAAAAAgIGAGAAAAACAgcAaAAAAAMCAQYAKAAAAAMECAAoAAAAAwIG AGAAAAADAQYAIAAAAAQGAGAAAAABAwYAYAAAAAEDBgBgAAAAAgIIACAAAAAC DwAgAAAABQgAKAAAAAMCCABgAAAAAQEIACAAAAACDwAgAAAABQgAKAAAAAMC CABgAAAAAQEIACAAAAACBgBgAAAAAgIGAGAAAAADAQYAYAAAAAMBBgBgAAAA AwEGAGAAAAADAQgAIAAAAAIHQCgAAAADAwZAaAAAAAMDAQdAKAAAAAMDBkAo AAAAAwQGQCgAAAADBAdAKAAAAAMDBkBoAAAAAwMBB0AoAAAAAwMGQCgAAAAD BAcAaAAAAAMBAggAYAAAAAEBCAAgAAAAAg8AIAAAAAUIACgAAAADAggAYAAA AAEBCABgAAAAAQEIAGAAAAABAQsAAQABAgACAwADBAAEBQAFBgAGBwAHCAAI CQAJCgAKCwALDAAMDQANDgAODwAPEAAQEQAREgASEwATFAAUFQAVFgAWFwAX GAAYGQAZGggCGRsAGxwAHB0IAhweAB4fAB8gACAhACEiICIjKAIiJAAkJQAl JgAmJyAnKCgCJykAKSoAKisAKiwAKi0ALS4ALi8ALzAIAi8xAC8yADIzADM0 CAIzNQAzNgA2NwA3OAA4OQA5OgA6OwA7PAA7PQA9PmgMPj9oDD9AaAxAQWgM QUJoDEJDaAxDRGgMREVoDEFGIDpHADlIAEhJAElKCAJJSwBJTAApTQA8OABF PWgMRUBoDEIDAAAABTg5Ojs8BT49RUA/BkFCQ0RFQBcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:55:55Z</structure-indexed-at> </compound>