[3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 2-chloranyl-4-nitro-benzoate

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 2-chloranyl-4-nitro-benzoate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 2-chloro-4-nitro-benzoate CAS Name: 2-chloro-4-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 2-chloro-4-nitrobenzoate Traditional Name: 2-chloro-4-nitro-benzoic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C20H22ClN5O6 MolecularWeight: 463.87158

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22ClN5O6/c1-3-5-9-25-17-16(18(27)23-20(25)29)24(8-4-2)15(22-17)11-32-19(28)13-7-6-12(26(30)31)10-14(13)21/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,23,27,29)