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

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 2-chloranyl-4-nitro-benzoate Openeye Name: (3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl 2-chloro-4-nitro-benzoate CAS Name: 2-chloro-4-nitrobenzoic acid (3-butyl-7-ethyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-chloro-4-nitrobenzoate Traditional Name: 2-chloro-4-nitro-benzoic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C19H20ClN5O6 MolecularWeight: 449.845

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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)CC

Isomeric SMILES

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

InChI

InChI=1S/C19H20ClN5O6/c1-3-5-8-24-16-15(17(26)22-19(24)28)23(4-2)14(21-16)10-31-18(27)12-7-6-11(25(29)30)9-13(12)20/h6-7,9H,3-5,8,10H2,1-2H3,(H,22,26,28)