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

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 3-nitrobenzoate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester IUPAC Name: (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C20H23N5O6 MolecularWeight: 429.42652

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23N5O6/c1-3-5-10-24-17-16(18(26)22-20(24)28)23(9-4-2)15(21-17)12-31-19(27)13-7-6-8-14(11-13)25(29)30/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,22,26,28)