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

Systemtic Name: 3-methyl-8-[4-[(3-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-(m-tolylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione CAS Name: 3-methyl-8-[4-[(3-methylphenyl)methyl]-1-piperazin-4-iumyl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione IUPAC Name: 3-methyl-8-[4-[(3-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-(3-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=C1)C[NH+]2CCN(CC2)C3=NC4=C(N3CC=CC5=CC=CC=C5)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C3=NC4=C(N3C/C=C/C5=CC=CC=C5)C(=O)NC(=O)N4C

InChI

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