[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-[(E)-2-oxidanylprop-1-enyl]sulfanylethylamino]propyl]amino]butyl] hydrogen phosphate

Systemtic Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-[(E)-2-oxidanylprop-1-enyl]sulfanylethylamino]propyl]amino]butyl] hydrogen phosphate Openeye Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[(E)-2-hydroxyprop-1-enyl]sulfanylethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate CAS Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[[(E)-2-hydroxyprop-1-enyl]thio]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[(E)-2-hydroxyprop-1-enyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate Traditional Name: [[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[[(E)-2-hydroxyprop-1-enyl]thio]ethylamino]-3-keto-propyl]amino]-4-keto-2,2-dimethyl-butyl] hydrogen phosphate Formula: C24H40N7O17P3S MolecularWeight: 823.597383

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O

Isomeric SMILES

C/C(=C\SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)/O

InChI

InChI=1S/C24H40N7O17P3S/c1-13(32)9-52-7-6-26-15(33)4-5-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-8-14-18(47-49(37,38)39)17(34)23(46-14)31-12-30-16-20(25)28-11-29-21(16)31/h9,11-12,14,17-19,23,32,34-35H,4-8,10H2,1-3H3,(H,26,33)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/b13-9+/t14-,17-,18-,19+,23-/m1/s1