S-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenyl-methoxy]methyl]-5-[2-[2,2-bis(2-nitrophenyl)ethoxycarbonylamino]-6-oxidanylidene-3H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate

Systemtic Name: S-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenyl-methoxy]methyl]-5-[2-[2,2-bis(2-nitrophenyl)ethoxycarbonylamino]-6-oxidanylidene-3H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate Openeye Name: S-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenyl-methoxy]methyl]-5-[2-[2,2-bis(2-nitrophenyl)ethoxycarbonylamino]-6-oxo-3H-purin-9-yl]tetrahydrofuran-3-yl]oxy-(diisopropylamino)phosphanyl]oxyethyl] 2,2-dimethylpropanethioate CAS Name: 2,2-dimethylpropanethioic acid S-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[2,2-bis(2-nitrophenyl)ethoxy-oxomethyl]amino]-6-oxo-3H-purin-9-yl]-3-oxolanyl]oxy-[di(propan-2-yl)amino]phosphino]oxyethyl] ester IUPAC Name: S-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[2,2-bis(2-nitrophenyl)ethoxycarbonylamino]-6-oxo-3H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate Traditional Name: 2,2-dimethylpropanethioic acid S-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenyl-methoxy]methyl]-5-[2-[2,2-bis(2-nitrophenyl)ethoxycarbonylamino]-6-keto-3H-purin-9-yl]tetrahydrofuran-3-yl]oxy-(diisopropylamino)phosphino]oxyethyl] ester Formula: C59H67N8O14PS MolecularWeight: 1175.247241

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N(C(C)C)P(OCCSC(=O)C(C)(C)C)OC1CC(OC1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5C=NC6=C5NC(=NC6=O)NC(=O)OCC(C7=CC=CC=C7[N+](=O)[O-])C8=CC=CC=C8[N+](=O)[O-]

Isomeric SMILES

CC(C)N(C(C)C)P(OCCSC(=O)C(C)(C)C)O[C@H]1C[C@@H](O[C@@H]1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5C=NC6=C5NC(=NC6=O)NC(=O)OCC(C7=CC=CC=C7[N+](=O)[O-])C8=CC=CC=C8[N+](=O)[O-]

InChI

InChI=1S/C59H67N8O14PS/c1-37(2)65(38(3)4)82(79-31-32-83-55(69)58(5,6)7)81-49-33-51(80-50(49)35-78-59(39-17-11-10-12-18-39,40-23-27-42(75-8)28-24-40)41-25-29-43(76-9)30-26-41)64-36-60-52-53(64)61-56(62-54(52)68)63-57(70)77-34-46(44-19-13-15-21-47(44)66(71)72)45-20-14-16-22-48(45)67(73)74/h10-30,36-38,46,49-51H,31-35H2,1-9H3,(H2,61,62,63,68,70)/t49-,50+,51+,82?/m0/s1