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

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 4-chloranyl-3-nitro-benzoate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-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 4-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-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=CC(=C(C=C3)Cl)[N+](=O)[O-])CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])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)12-6-7-13(21)14(10-12)26(30)31/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,23,27,29)