[3,4-bis[(4-nitrophenyl)carbonyloxy]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl 4-nitrobenzoate

Systemtic Name: [3,4-bis[(4-nitrophenyl)carbonyloxy]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl 4-nitrobenzoate Openeye Name: [3,4-bis[(4-nitrobenzoyl)oxy]-5-(6-thioxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [3,4-bis[(4-nitrophenyl)-oxomethoxy]-5-(6-sulfanylidene-3H-purin-9-yl)-2-oxolanyl]methyl ester IUPAC Name: [3,4-bis[(4-nitrobenzoyl)oxy]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [3,4-bis[(4-nitrobenzoyl)oxy]-5-(6-thioxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl ester Formula: C31H21N7O13S MolecularWeight: 731.60254

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)OCC2C(C(C(O2)N3C=NC4=C3NC=NC4=S)OC(=O)C5=CC=C(C=C5)[N+](=O)[O-])OC(=O)C6=CC=C(C=C6)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1C(=O)OCC2C(C(C(O2)N3C=NC4=C3NC=NC4=S)OC(=O)C5=CC=C(C=C5)[N+](=O)[O-])OC(=O)C6=CC=C(C=C6)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C31H21N7O13S/c39-29(16-1-7-19(8-2-16)36(42)43)48-13-22-24(50-30(40)17-3-9-20(10-4-17)37(44)45)25(51-31(41)18-5-11-21(12-6-18)38(46)47)28(49-22)35-15-34-23-26(35)32-14-33-27(23)52/h1-12,14-15,22,24-25,28H,13H2,(H,32,33,52)