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

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 3-methyl-7-(3-methylbenzyl)-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C19H25N6O2+ MolecularWeight: 369.4408

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CC[NH+](CC4)C)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CC[NH+](CC4)C)N(C(=O)NC3=O)C

InChI

InChI=1S/C19H24N6O2/c1-13-5-4-6-14(11-13)12-25-15-16(23(3)19(27)21-17(15)26)20-18(25)24-9-7-22(2)8-10-24/h4-6,11H,7-10,12H2,1-3H3,(H,21,26,27)/p+1