7-(3-methylbutyl)-8-[[(2-methylphenyl)methylamino]methyl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-(3-methylbutyl)-8-[[(2-methylphenyl)methylamino]methyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-isopentyl-8-[(o-tolylmethylamino)methyl]purine-2,6-dione CAS Name: 7-(3-methylbutyl)-8-[[(2-methylphenyl)methylamino]methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-(3-methylbutyl)-8-[[(2-methylphenyl)methylamino]methyl]purine-2,6-dione Traditional Name: 3-benzyl-7-isoamyl-8-[[(2-methylbenzyl)amino]methyl]xanthine Formula: C26H31N5O2 MolecularWeight: 445.55664

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CNCC2=NC3=C(N2CCC(C)C)C(=O)NC(=O)N3CC4=CC=CC=C4

Isomeric SMILES

CC1=CC=CC=C1CNCC2=NC3=C(N2CCC(C)C)C(=O)NC(=O)N3CC4=CC=CC=C4

InChI

InChI=1S/C26H31N5O2/c1-18(2)13-14-30-22(16-27-15-21-12-8-7-9-19(21)3)28-24-23(30)25(32)29-26(33)31(24)17-20-10-5-4-6-11-20/h4-12,18,27H,13-17H2,1-3H3,(H,29,32,33)