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

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 2-(2-nitrophenoxy)ethanoate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 2-(2-nitrophenoxy)acetate CAS Name: 2-(2-nitrophenoxy)acetic 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-(2-nitrophenoxy)acetate Traditional Name: 2-(2-nitrophenoxy)acetic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C21H25N5O7 MolecularWeight: 459.4525

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)COC3=CC=CC=C3[N+](=O)[O-])CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)COC3=CC=CC=C3[N+](=O)[O-])CCC

InChI

InChI=1S/C21H25N5O7/c1-3-5-11-25-19-18(20(28)23-21(25)29)24(10-4-2)16(22-19)12-33-17(27)13-32-15-9-7-6-8-14(15)26(30)31/h6-9H,3-5,10-13H2,1-2H3,(H,23,28,29)