348760 <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] (4r,5r)-4,5-dihydroxycyclohex-2-ene-1-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] (4r,5r)-4,5-dihydroxycyclohex-2-ene-1-carbothioate has the chemical formula C28H44N7O19P3S. With an average molecular weight of 907.70 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] (4r,5r)-4,5-dihydroxycyclohex-2-ene-1-carbothioate is a heavy molecule.</description> <cas nil="true"/> <pubchem-id>138319247</pubchem-id> <chemical-formula>C28H44N7O19P3S</chemical-formula> <weight>907.7</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">2026-08-31T12:54:40Z</created-at> <updated-at type="dateTime">2026-08-31T12:54:40Z</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)C4CC(C(C=C4)O)O)O</moldb-smiles> <moldb-formula>C28H44N7O19P3S</moldb-formula> <moldb-inchi>InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)14-3-4-15(36)16(37)9-14)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,12-17,20-22,26,36-37,39-40H,5-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14?,15-,16-,17-,20-,21-,22+,26-/m1/s1</moldb-inchi> <moldb-inchikey>MWLPXLFXDOZBTP-FBXVULCTSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">907.1625544</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-6.2</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>CHEM344653</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] (4r,5r)-4,5-dihydroxycyclohex-2-ene-1-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 nil="true"/> <superklass nil="true"/> <klass nil="true"/> <subklass nil="true"/> <paper-count type="integer" nil="true"/> <sync-id>CED0299088</sync-id> <structure-inchikey>MWLPXLFXDOZBTP-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>400400004040080000108000000028100000000000000000a4004000100000000000000000000000000000000210002000800000024000000000000003400020000000000000004440000400200000001020811000000100010000000000400000101000012000000000400100000000000000020900000020000880000000180040000040000010011000000400800080009082100000000000000014400000000800000000080000000004080000000000000000085000000100000000000001000408480004000000000000000000010000008000080808000000000000000000201000020000001040000000000440000002000000000000000400400000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAA6AAAAPQAAAIABBgBgAAAAAQMGACAAAAAE BgBgAAAAAQMGAGAAAAACAggAIAAAAAIPACAAAAAFCAAoAAAAAwIIAGAAAAAB AQgAIAAAAAIPACAAAAAFCAAoAAAAAwIIAGAAAAABAQgAIAAAAAIGAGAAAAAC AgYAYAAAAAMBBgBgAAAAAwEGAGAAAAADAQYAYAAAAAMBCAAgAAAAAgdAKAAA AAMDBkBoAAAAAwMBB0AoAAAAAwMGQCgAAAADBAZAKAAAAAMEB0AoAAAAAwMG QGgAAAADAwEHQCgAAAADAwZAKAAAAAMEBwBoAAAAAwECCABgAAAAAQEIACAA AAACDwAgAAAABQgAKAAAAAMCCABgAAAAAQEIAGAAAAABAQYAYAAAAAMBBgAo AAAAAwQIACgAAAADAgcAaAAAAAMCAQYAYAAAAAICBgBgAAAAAgIGACgAAAAD BAgAKAAAAAMCBwBoAAAAAwIBBgBgAAAAAgIGAGAAAAACAhAAIAAAAAIGACgA AAADBAgAKAAAAAMCBgBgAAAAAwEGAGAAAAACAgYAYAAAAAMBBgBgAAAAAwEG AGgAAAADAwEGAGgAAAADAwEIAGAAAAABAQgAYAAAAAEBCABgAAAAAQELAAEA AQIAAQMAAwQABAUABQYIAgUHAAUIAAgJAAkKCAIJCwAJDAAMDQANDgAODwAP EAAQEQAREgAREwATFGgMFBVoDBUWaAwWF2gMFxhoDBgZaAwZGmgMGhtoDBcc IBAdAA8eAB4fAB8gCAIfIQAfIgABIwAjJAAkJSgCJCYgJicAJygAKCkAKSoo AikrICssACwtAC0uAC4vAC8wCAIvMQAxMgAyMwAzNAA0NQA1NggCNDcAMzgA IzkAEg4AGxNoDBsWaAw2MQBCBAAAAAUPDhIREAUUExsWFQYXGBkaGxYGMjM0 NTYxFwQAAAAAAAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:47:01Z</structure-indexed-at> </compound>