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

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(4-prop-2-enylpiperazin-1-yl)purine-2,6-dione Openeye Name: 8-(4-allylpiperazin-1-yl)-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(4-prop-2-enyl-1-piperazinyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(4-prop-2-enylpiperazin-1-yl)purine-2,6-dione Traditional Name: 8-(4-allylpiperazino)-3-methyl-7-(3-methylbenzyl)xanthine Formula: C21H26N6O2 MolecularWeight: 394.47014

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CCN(CC4)CC=C)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CCN(CC4)CC=C)N(C(=O)NC3=O)C

InChI

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