3-methyl-8-[4-(2-methylpropyl)piperazin-1-yl]-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 3-methyl-8-[4-(2-methylpropyl)piperazin-1-yl]-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-(4-isobutylpiperazin-1-yl)-3-methyl-purine-2,6-dione CAS Name: 3-methyl-8-[4-(2-methylpropyl)-1-piperazinyl]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-3-methyl-8-[4-(2-methylpropyl)piperazin-1-yl]purine-2,6-dione Traditional Name: 7-benzyl-8-(4-isobutylpiperazino)-3-methyl-xanthine Formula: C21H28N6O2 MolecularWeight: 396.48602

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1CCN(CC1)C2=NC3=C(N2CC4=CC=CC=C4)C(=O)NC(=O)N3C

Isomeric SMILES

CC(C)CN1CCN(CC1)C2=NC3=C(N2CC4=CC=CC=C4)C(=O)NC(=O)N3C

InChI

InChI=1S/C21H28N6O2/c1-15(2)13-25-9-11-26(12-10-25)20-22-18-17(19(28)23-21(29)24(18)3)27(20)14-16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3,(H,23,28,29)