8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

Systemtic Name: 8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-7-(4-methylbenzyl)xanthine Formula: C25H26N6O2 MolecularWeight: 442.51294

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2NCCC4=CNC5=CC=CC=C54)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2NCCC4=CNC5=CC=CC=C54)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C25H26N6O2/c1-16-8-10-17(11-9-16)15-31-21-22(29(2)25(33)30(3)23(21)32)28-24(31)26-13-12-18-14-27-20-7-5-4-6-19(18)20/h4-11,14,27H,12-13,15H2,1-3H3,(H,26,28)