1,3-dimethyl-7-(2-methylprop-2-enyl)-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-(2-methylallyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione Traditional Name: 8-(4-benzylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-(2-methylallyl)xanthine Formula: C22H29N6O2+ MolecularWeight: 409.50466

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C)CN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CC(=C)CN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C22H28N6O2/c1-16(2)14-28-18-19(24(3)22(30)25(4)20(18)29)23-21(28)27-12-10-26(11-13-27)15-17-8-6-5-7-9-17/h5-9H,1,10-15H2,2-4H3/p+1