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

Systemtic Name: [5-(2-azanyl-6-sulfanylidene-3H-purin-9-yl)-3,4-bis[(4-nitrophenyl)carbonyloxy]oxolan-2-yl]methyl 4-nitrobenzoate Openeye Name: [5-(2-amino-6-thioxo-3H-purin-9-yl)-3,4-bis[(4-nitrobenzoyl)oxy]tetrahydrofuran-2-yl]methyl 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-bis[(4-nitrophenyl)-oxomethoxy]-2-oxolanyl]methyl ester IUPAC Name: [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [5-(2-amino-6-thioxo-3H-purin-9-yl)-3,4-bis[(4-nitrobenzoyl)oxy]tetrahydrofuran-2-yl]methyl ester Formula: C31H22N8O13S MolecularWeight: 746.61718

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)OCC2C(C(C(O2)N3C=NC4=C3NC(=NC4=S)N)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)N)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/C31H22N8O13S/c32-31-34-25-22(26(53)35-31)33-14-36(25)27-24(52-30(42)17-5-11-20(12-6-17)39(47)48)23(51-29(41)16-3-9-19(10-4-16)38(45)46)21(50-27)13-49-28(40)15-1-7-18(8-2-15)37(43)44/h1-12,14,21,23-24,27H,13H2,(H3,32,34,35,53)