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

Systemtic Name: 1,3-dimethyl-8-[4-(2-methylpropanoyl)piperazin-1-yl]-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-1,3-dimethyl-8-[4-(2-methylpropanoyl)piperazin-1-yl]purine-2,6-dione CAS Name: 1,3-dimethyl-8-[4-(2-methyl-1-oxopropyl)-1-piperazinyl]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-[4-(2-methylpropanoyl)piperazin-1-yl]purine-2,6-dione Traditional Name: 7-benzyl-8-(4-isobutyrylpiperazino)-1,3-dimethyl-xanthine Formula: C22H28N6O3 MolecularWeight: 424.49612

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=O)N1CCN(CC1)C2=NC3=C(N2CC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC(C)C(=O)N1CCN(CC1)C2=NC3=C(N2CC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C22H28N6O3/c1-15(2)19(29)26-10-12-27(13-11-26)21-23-18-17(20(30)25(4)22(31)24(18)3)28(21)14-16-8-6-5-7-9-16/h5-9,15H,10-14H2,1-4H3