8-(3-azanylpiperidin-1-yl)-7-[(2-methylphenyl)methyl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-[(2-methylphenyl)methyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-3-benzyl-7-(o-tolylmethyl)purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-[(2-methylphenyl)methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-3-benzyl-7-[(2-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-3-benzyl-7-(2-methylbenzyl)xanthine Formula: C25H28N6O2 MolecularWeight: 444.52882

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CN2C3=C(N=C2N4CCCC(C4)N)N(C(=O)NC3=O)CC5=CC=CC=C5

Isomeric SMILES

CC1=CC=CC=C1CN2C3=C(N=C2N4CCCC(C4)N)N(C(=O)NC3=O)CC5=CC=CC=C5

InChI

InChI=1S/C25H28N6O2/c1-17-8-5-6-11-19(17)15-30-21-22(27-24(30)29-13-7-12-20(26)16-29)31(25(33)28-23(21)32)14-18-9-3-2-4-10-18/h2-6,8-11,20H,7,12-16,26H2,1H3,(H,28,32,33)