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

Systemtic Name: 3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 3-methyl-8-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 3-methyl-8-[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 3-methyl-8-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]-7-(3-phenylpropyl)xanthine Formula: C27H33N6O2+ MolecularWeight: 473.58992

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C3=NC4=C(N3CCCC5=CC=CC=C5)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C3=NC4=C(N3CCCC5=CC=CC=C5)C(=O)NC(=O)N4C

InChI

InChI=1S/C27H32N6O2/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/h3-7,9-11,13H,8,12,14-19H2,1-2H3,(H,29,34,35)/p+1