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

Systemtic Name: 3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-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-prop-2-enylpurine-2,6-dione IUPAC Name: 3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-3-methyl-8-[4-(3-methylbenzyl)piperazin-4-ium-1-yl]xanthine Formula: C21H27N6O2+ MolecularWeight: 395.47808

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C3=NC4=C(N3CC=C)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C3=NC4=C(N3CC=C)C(=O)NC(=O)N4C

InChI

InChI=1S/C21H26N6O2/c1-4-8-27-17-18(24(3)21(29)23-19(17)28)22-20(27)26-11-9-25(10-12-26)14-16-7-5-6-15(2)13-16/h4-7,13H,1,8-12,14H2,2-3H3,(H,23,28,29)/p+1