S-[[(2R,3S,4R,5R)-2-[2-[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxidanyl-oxolan-3-yl]methylsulfonyl]ethyl]-5-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-oxidanyl-oxolan-3-yl]methyl] ethanethioate

Systemtic Name: S-[[(2R,3S,4R,5R)-2-[2-[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxidanyl-oxolan-3-yl]methylsulfonyl]ethyl]-5-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-oxidanyl-oxolan-3-yl]methyl] ethanethioate Openeye Name: S-[[(2R,3S,4R,5R)-2-[2-[[(2R,3S,4R,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-3-yl]methylsulfonyl]ethyl]-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]tetrahydrofuran-3-yl]methyl] ethanethioate CAS Name: ethanethioic acid S-[[(2R,3S,4R,5R)-2-[2-[[(2R,3S,4R,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-3-oxolanyl]methylsulfonyl]ethyl]-4-hydroxy-5-[2-[(2-methyl-1-oxopropyl)amino]-6-[2-(4-nitrophenyl)ethoxy]-9-purinyl]-3-oxolanyl]methyl] ester IUPAC Name: S-[[(2R,3S,4R,5R)-2-[2-[[(2R,3S,4R,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methylsulfonyl]ethyl]-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]oxolan-3-yl]methyl] ethanethioate Traditional Name: ethanethioic acid S-[[(2R,3S,4R,5R)-2-[2-[[(2R,3S,4R,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-3-yl]methylsulfonyl]ethyl]-4-hydroxy-5-[2-(isobutyrylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]tetrahydrofuran-3-yl]methyl] ester Formula: C53H64N8O14S2Si MolecularWeight: 1129.33596

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=O)NC1=NC2=C(C(=N1)OCCC3=CC=C(C=C3)[N+](=O)[O-])N=CN2C4C(C(C(O4)CCS(=O)(=O)CC5C(OC(C5O)N6C=CC(=O)NC6=O)CCO[Si](C7=CC=CC=C7)(C8=CC=CC=C8)C(C)(C)C)CSC(=O)C)O

Isomeric SMILES

CC(C)C(=O)NC1=NC2=C(C(=N1)OCCC3=CC=C(C=C3)[N+](=O)[O-])N=CN2[C@H]4[C@@H]([C@@H]([C@H](O4)CCS(=O)(=O)C[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)CCO[Si](C7=CC=CC=C7)(C8=CC=CC=C8)C(C)(C)C)CSC(=O)C)O

InChI

InChI=1S/C53H64N8O14S2Si/c1-32(2)47(66)57-51-56-46-43(48(58-51)72-26-22-34-17-19-35(20-18-34)61(68)69)54-31-60(46)50-44(64)38(29-76-33(3)62)41(75-50)24-28-77(70,71)30-39-40(74-49(45(39)65)59-25-21-42(63)55-52(59)67)23-27-73-78(53(4,5)6,36-13-9-7-10-14-36)37-15-11-8-12-16-37/h7-21,25,31-32,38-41,44-45,49-50,64-65H,22-24,26-30H2,1-6H3,(H,55,63,67)(H,56,57,58,66)/t38-,39-,40-,41-,44-,45-,49-,50-/m1/s1