2-[4-[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]piperazin-1-ium-1-yl]ethyl benzoate

Systemtic Name: 2-[4-[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]piperazin-1-ium-1-yl]ethyl benzoate Openeye Name: 2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazin-1-ium-1-yl]ethyl benzoate CAS Name: benzoic acid 2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-1-piperazin-1-iumyl]ethyl ester IUPAC Name: 2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazin-1-ium-1-yl]ethyl benzoate Traditional Name: benzoic acid 2-[4-(2,6-diketo-1,3-dimethyl-7H-purin-8-yl)piperazin-1-ium-1-yl]ethyl ester Formula: C20H25N6O4+ MolecularWeight: 413.4503

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)N3CC[NH+](CC3)CCOC(=O)C4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)N3CC[NH+](CC3)CCOC(=O)C4=CC=CC=C4

InChI

InChI=1S/C20H24N6O4/c1-23-16-15(17(27)24(2)20(23)29)21-19(22-16)26-10-8-25(9-11-26)12-13-30-18(28)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,21,22)/p+1