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

Systemtic Name: 3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-3-methyl-8-[4-(o-tolylmethyl)piperazin-1-yl]purine-2,6-dione CAS Name: 3-methyl-8-[4-[(2-methylphenyl)methyl]-1-piperazinyl]-7-prop-2-enylpurine-2,6-dione IUPAC Name: 3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-3-methyl-8-[4-(2-methylbenzyl)piperazino]xanthine Formula: C21H26N6O2 MolecularWeight: 394.47014

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CN2CCN(CC2)C3=NC4=C(N3CC=C)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=CC=CC=C1CN2CCN(CC2)C3=NC4=C(N3CC=C)C(=O)NC(=O)N4C

InChI

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