(phenylmethyl) 2-[4-[3-methyl-2,6-bis(oxidanylidene)-7-prop-2-enyl-purin-8-yl]piperazin-1-ium-1-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[4-[3-methyl-2,6-bis(oxidanylidene)-7-prop-2-enyl-purin-8-yl]piperazin-1-ium-1-yl]ethanoate Openeye Name: benzyl 2-[4-(7-allyl-3-methyl-2,6-dioxo-purin-8-yl)piperazin-1-ium-1-yl]acetate CAS Name: 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-8-purinyl)-1-piperazin-1-iumyl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-ium-1-yl]acetate Traditional Name: 2-[4-(7-allyl-2,6-diketo-3-methyl-purin-8-yl)piperazin-1-ium-1-yl]acetic acid benzyl ester Formula: C22H27N6O4+ MolecularWeight: 439.48758

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC(=O)OCC4=CC=CC=C4)CC=C

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC(=O)OCC4=CC=CC=C4)CC=C

InChI

InChI=1S/C22H26N6O4/c1-3-9-28-18-19(25(2)22(31)24-20(18)30)23-21(28)27-12-10-26(11-13-27)14-17(29)32-15-16-7-5-4-6-8-16/h3-8H,1,9-15H2,2H3,(H,24,30,31)/p+1