3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione

Systemtic Name: 3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione Openeye Name: 7-[(E)-cinnamyl]-3-methyl-8-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione CAS Name: 3-methyl-8-[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione IUPAC Name: 3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione Traditional Name: 7-[(E)-cinnamyl]-3-methyl-8-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]xanthine Formula: C27H31N6O2+ MolecularWeight: 471.57404

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C3=NC4=C(N3CC=CC5=CC=CC=C5)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C3=NC4=C(N3C/C=C/C5=CC=CC=C5)C(=O)NC(=O)N4C

InChI

InChI=1S/C27H30N6O2/c1-20-9-6-7-13-22(20)19-31-15-17-32(18-16-31)26-28-24-23(25(34)29-27(35)30(24)2)33(26)14-8-12-21-10-4-3-5-11-21/h3-13H,14-19H2,1-2H3,(H,29,34,35)/p+1/b12-8+