4-[4-[3-methyl-7-[(4-nitrophenyl)methyl]-2,6-bis(oxidanylidene)purin-8-yl]piperazin-1-yl]-4-oxidanylidene-butanoate

Systemtic Name: 4-[4-[3-methyl-7-[(4-nitrophenyl)methyl]-2,6-bis(oxidanylidene)purin-8-yl]piperazin-1-yl]-4-oxidanylidene-butanoate Openeye Name: 4-[4-[3-methyl-7-[(4-nitrophenyl)methyl]-2,6-dioxo-purin-8-yl]piperazin-1-yl]-4-oxo-butanoate CAS Name: 4-[4-[3-methyl-7-[(4-nitrophenyl)methyl]-2,6-dioxo-8-purinyl]-1-piperazinyl]-4-oxobutanoate IUPAC Name: 4-[4-[3-methyl-7-[(4-nitrophenyl)methyl]-2,6-dioxopurin-8-yl]piperazin-1-yl]-4-oxobutanoate Traditional Name: 4-[4-[2,6-diketo-3-methyl-7-(4-nitrobenzyl)purin-8-yl]piperazino]-4-keto-butyrate Formula: C21H22N7O7- MolecularWeight: 484.44208

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)C(=O)CCC(=O)[O-])CC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)C(=O)CCC(=O)[O-])CC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H23N7O7/c1-24-18-17(19(32)23-21(24)33)27(12-13-2-4-14(5-3-13)28(34)35)20(22-18)26-10-8-25(9-11-26)15(29)6-7-16(30)31/h2-5H,6-12H2,1H3,(H,30,31)(H,23,32,33)/p-1