(3-nitrophenyl) 4-[1-butyl-2,6-bis(oxidanylidene)-3,7-dihydropurin-8-yl]benzenesulfonate

Systemtic Name: (3-nitrophenyl) 4-[1-butyl-2,6-bis(oxidanylidene)-3,7-dihydropurin-8-yl]benzenesulfonate Openeye Name: (3-nitrophenyl) 4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate CAS Name: 4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonic acid (3-nitrophenyl) ester IUPAC Name: (3-nitrophenyl) 4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate Traditional Name: 4-(1-butyl-2,6-diketo-3,7-dihydropurin-8-yl)benzenesulfonic acid (3-nitrophenyl) ester Formula: C21H19N5O7S MolecularWeight: 485.46986

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)OC4=CC=CC(=C4)[N+](=O)[O-]

Isomeric SMILES

CCCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)OC4=CC=CC(=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H19N5O7S/c1-2-3-11-25-20(27)17-19(24-21(25)28)23-18(22-17)13-7-9-16(10-8-13)34(31,32)33-15-6-4-5-14(12-15)26(29)30/h4-10,12H,2-3,11H2,1H3,(H,22,23)(H,24,28)