(3-nitrophenyl) 4-[[6-azanyl-3-butyl-2,4-bis(oxidanylidene)-1H-pyrimidin-5-yl]carbamoyl]benzenesulfonate

Systemtic Name: (3-nitrophenyl) 4-[[6-azanyl-3-butyl-2,4-bis(oxidanylidene)-1H-pyrimidin-5-yl]carbamoyl]benzenesulfonate Openeye Name: (3-nitrophenyl) 4-[(6-amino-3-butyl-2,4-dioxo-1H-pyrimidin-5-yl)carbamoyl]benzenesulfonate CAS Name: 4-[[(6-amino-3-butyl-2,4-dioxo-1H-pyrimidin-5-yl)amino]-oxomethyl]benzenesulfonic acid (3-nitrophenyl) ester IUPAC Name: (3-nitrophenyl) 4-[(6-amino-3-butyl-2,4-dioxo-1H-pyrimidin-5-yl)carbamoyl]benzenesulfonate Traditional Name: 4-[(6-amino-3-butyl-2,4-diketo-1H-pyrimidin-5-yl)carbamoyl]benzenesulfonic acid (3-nitrophenyl) ester Formula: C21H21N5O8S MolecularWeight: 503.48514

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=O)C(=C(NC1=O)N)NC(=O)C2=CC=C(C=C2)S(=O)(=O)OC3=CC=CC(=C3)[N+](=O)[O-]

Isomeric SMILES

CCCCN1C(=O)C(=C(NC1=O)N)NC(=O)C2=CC=C(C=C2)S(=O)(=O)OC3=CC=CC(=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H21N5O8S/c1-2-3-11-25-20(28)17(18(22)24-21(25)29)23-19(27)13-7-9-16(10-8-13)35(32,33)34-15-6-4-5-14(12-15)26(30)31/h4-10,12H,2-3,11,22H2,1H3,(H,23,27)(H,24,29)