S-[2-[3-[[(1R,3R)-3-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2,2-dimethyl-1-oxidanyl-cyclopropyl]carbonylamino]propanoylamino]ethyl] (E)-3-(3,5-dimethoxy-4-oxidanyl-phenyl)prop-2-enethioate

Systemtic Name: S-[2-[3-[[(1R,3R)-3-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2,2-dimethyl-1-oxidanyl-cyclopropyl]carbonylamino]propanoylamino]ethyl] (E)-3-(3,5-dimethoxy-4-oxidanyl-phenyl)prop-2-enethioate Openeye Name: S-[2-[3-[[(1R,3R)-3-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-1-hydroxy-2,2-dimethyl-cyclopropanecarbonyl]amino]propanoylamino]ethyl] (E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enethioate CAS Name: (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenethioic acid S-[2-[[3-[[[(1R,3R)-3-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1-hydroxy-2,2-dimethylcyclopropyl]-oxomethyl]amino]-1-oxopropyl]amino]ethyl] ester IUPAC Name: S-[2-[3-[[(1R,3R)-3-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]amino]propanoylamino]ethyl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enethioate Traditional Name: (E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enethioic acid S-[2-[3-[[(1R,3R)-3-[[[(2R,3S,4S,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-1-hydroxy-2,2-dimethyl-cyclopropanecarbonyl]amino]propanoylamino]ethyl] ester Formula: C32H44N7O20P3S MolecularWeight: 971.712943

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(C1(C(=O)NCCC(=O)NCCSC(=O)C=CC2=CC(=C(C(=C2)OC)O)OC)O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)OP(=O)(O)O)C

Isomeric SMILES

CC1([C@H]([C@]1(C(=O)NCCC(=O)NCCSC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)OC)O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)OP(=O)(O)O)C

InChI

InChI=1S/C32H44N7O20P3S/c1-31(2)29(32(31,45)30(44)35-8-7-20(40)34-9-10-63-21(41)6-5-16-11-17(53-3)23(42)18(12-16)54-4)58-62(51,52)59-61(49,50)55-13-19-25(57-60(46,47)48)24(43)28(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h5-6,11-12,14-15,19,24-25,28-29,42-43,45H,7-10,13H2,1-4H3,(H,34,40)(H,35,44)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t19-,24+,25-,28-,29-,32-/m1/s1