2-[1,3-dimethyl-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-7-yl]benzoic acid

Systemtic Name: 2-[1,3-dimethyl-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-7-yl]benzoic acid Openeye Name: 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-yl-purin-7-yl)benzoic acid CAS Name: 2-[1,3-dimethyl-2,6-dioxo-8-(1-piperazinyl)-7-purinyl]benzoic acid IUPAC Name: 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoic acid Traditional Name: 2-(2,6-diketo-1,3-dimethyl-8-piperazino-purin-7-yl)benzoic acid Formula: C18H20N6O4 MolecularWeight: 384.3892

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)C4=CC=CC=C4C(=O)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)C4=CC=CC=C4C(=O)O

InChI

InChI=1S/C18H20N6O4/c1-21-14-13(15(25)22(2)18(21)28)24(12-6-4-3-5-11(12)16(26)27)17(20-14)23-9-7-19-8-10-23/h3-6,19H,7-10H2,1-2H3,(H,26,27)