[3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 2-(4-nitrophenyl)sulfanylpropanoate

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 2-(4-nitrophenyl)sulfanylpropanoate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 2-(4-nitrophenyl)sulfanylpropanoate CAS Name: 2-[(4-nitrophenyl)thio]propanoic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester IUPAC Name: (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(4-nitrophenyl)sulfanylpropanoate Traditional Name: 2-[(4-nitrophenyl)thio]propionic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C22H27N5O6S MolecularWeight: 489.54468

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C(C)SC3=CC=C(C=C3)[N+](=O)[O-])CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C(C)SC3=CC=C(C=C3)[N+](=O)[O-])CCC

InChI

InChI=1S/C22H27N5O6S/c1-4-6-12-26-19-18(20(28)24-22(26)30)25(11-5-2)17(23-19)13-33-21(29)14(3)34-16-9-7-15(8-10-16)27(31)32/h7-10,14H,4-6,11-13H2,1-3H3,(H,24,28,30)