348681 <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] 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carbothioate</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] 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carbothioate is a chemical compound with the formula C28H40N7O18P3S. With an average molecular weight of 887.60 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] 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carbothioate is a heavy molecule.</description> <cas nil="true"/> <pubchem-id>92136152</pubchem-id> <chemical-formula>C28H40N7O18P3S</chemical-formula> <weight>887.6</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">2026-08-31T12:47:44Z</created-at> <updated-at type="dateTime">2026-08-31T12:47:44Z</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>CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC5C4O5)O</moldb-smiles> <moldb-formula>C28H40N7O18P3S</moldb-formula> <moldb-inchi>InChI=1S/C28H40N7O18P3S/c1-28(2,22(38)25(39)31-7-6-17(36)30-8-9-57-27(40)14-4-3-5-15-20(14)50-15)11-49-56(46,47)53-55(44,45)48-10-16-21(52-54(41,42)43)19(37)26(51-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,37-38H,6-11H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t15?,16-,19-,20?,21-,22+,26-/m1/s1</moldb-inchi> <moldb-inchikey>LPLMOOBQLPTXLP-XOADNVFSSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">887.1363396</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-5.2</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>CHEM344574</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] 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carbothioate</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>CED0299011</sync-id> <structure-inchikey>LPLMOOBQLPTXLP-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>400400004040080000108000000028000000000000000000a40040001000000000000000000000000000000002100020008000000240000000000004034800200000000000000004400004002000800010208010000001000000000000104000000010000120000000000003000000000000000009000000200008000000001800400000400000108110000000008000800090821000000000000000544000000000000000000000040000000800000000000020000850000001000000000000010000084800040000040000000000000000000080000c0808000000000000000000201048020000001040000000000440000002000000000000400400400000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAA5AAAAPQAAAIABBgBgAAAAAQMGACAAAAAE BgBgAAAAAQMGAGAAAAACAggAIAAAAAIPACAAAAAFCAAoAAAAAwIIAGAAAAAB AQgAIAAAAAIPACAAAAAFCAAoAAAAAwIIAGAAAAABAQgAIAAAAAIGAGAAAAAC AgYAYAAAAAMBBgBgAAAAAwEGAGAAAAADAQYAYAAAAAMBCAAgAAAAAgdAKAAA AAMDBkBoAAAAAwMBB0AoAAAAAwMGQCgAAAADBAZAKAAAAAMEB0AoAAAAAwMG QGgAAAADAwEHQCgAAAADAwZAKAAAAAMEBwBoAAAAAwECCABgAAAAAQEIACAA AAACDwAgAAAABQgAKAAAAAMCCABgAAAAAQEIAGAAAAABAQYAYAAAAAMBBgAo AAAAAwQIACgAAAADAgcAaAAAAAMCAQYAYAAAAAICBgBgAAAAAgIGACgAAAAD BAgAKAAAAAMCBwBoAAAAAwIBBgBgAAAAAgIGAGAAAAACAhAAIAAAAAIGACgA AAADBAgAKAAAAAMCBgAoAAAAAwQGAGgAAAADAwEGAGgAAAADAwEGAGgAAAAD AwEGAGAAAAADAQYAYAAAAAMBCAAgAAAAAggAYAAAAAEBCwABAAECAAEDAAME AAQFAAUGCAIFBwAFCAAICQAJCggCCQsACQwADA0ADQ4ADg8ADxAAEBEAERIA ERMAExRoDBQVaAwVFmgMFhdoDBcYaAwYGWgMGRpoDBobaAwXHCAQHQAPHgAe HwAfIAgCHyEAHyIAASMAIyQAJCUoAiQmICYnACcoACgpACkqKAIpKyArLAAs LQAtLgAuLwAvMCgCLzEgMTIoAjIzIDM0KAI0NQA1NgA2NwAjOAASDgAbE2gM GxZoDDYxADc1AEIFAAAABQ8OEhEQBRQTGxYVBhcYGRobFgYyMzQ1NjEDNzY1 FwQAAAAAAAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:46:57Z</structure-indexed-at> </compound>