[3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl (E)-3-(3-nitrophenyl)prop-2-enoate

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl (E)-3-(3-nitrophenyl)prop-2-enoate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate CAS Name: (E)-3-(3-nitrophenyl)-2-propenoic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester IUPAC Name: (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate Traditional Name: (E)-3-(3-nitrophenyl)acrylic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C22H25N5O6 MolecularWeight: 455.4638

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C=CC3=CC(=CC=C3)[N+](=O)[O-])CCC

Isomeric SMILES

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

InChI

InChI=1S/C22H25N5O6/c1-3-5-12-26-20-19(21(29)24-22(26)30)25(11-4-2)17(23-20)14-33-18(28)10-9-15-7-6-8-16(13-15)27(31)32/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,24,29,30)/b10-9+