2-[1,3-dimethyl-2,6-bis(oxidanylidene)-8-piperazin-4-ium-1-yl-purin-7-yl]ethyl 3,4,5-trimethoxybenzoate

Systemtic Name: 2-[1,3-dimethyl-2,6-bis(oxidanylidene)-8-piperazin-4-ium-1-yl-purin-7-yl]ethyl 3,4,5-trimethoxybenzoate Openeye Name: 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-4-ium-1-yl-purin-7-yl)ethyl 3,4,5-trimethoxybenzoate CAS Name: 3,4,5-trimethoxybenzoic acid 2-[1,3-dimethyl-2,6-dioxo-8-(1-piperazin-4-iumyl)-7-purinyl]ethyl ester IUPAC Name: 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-4-ium-1-ylpurin-7-yl)ethyl 3,4,5-trimethoxybenzoate Traditional Name: 3,4,5-trimethoxybenzoic acid 2-(2,6-diketo-1,3-dimethyl-8-piperazin-4-ium-1-yl-purin-7-yl)ethyl ester Formula: C23H31N6O7+ MolecularWeight: 503.52824

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH2+]CC3)CCOC(=O)C4=CC(=C(C(=C4)OC)OC)OC

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH2+]CC3)CCOC(=O)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C23H30N6O7/c1-26-19-17(20(30)27(2)23(26)32)29(22(25-19)28-8-6-24-7-9-28)10-11-36-21(31)14-12-15(33-3)18(35-5)16(13-14)34-4/h12-13,24H,6-11H2,1-5H3/p+1