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

Systemtic Name: 3-methyl-8-[4-(phenylmethyl)piperazin-1-yl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-1-yl)-7-[(E)-cinnamyl]-3-methyl-purine-2,6-dione CAS Name: 3-methyl-8-[4-(phenylmethyl)-1-piperazinyl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione Traditional Name: 8-(4-benzylpiperazino)-7-[(E)-cinnamyl]-3-methyl-xanthine Formula: C26H28N6O2 MolecularWeight: 456.53952

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)CC4=CC=CC=C4)CC=CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)CC4=CC=CC=C4)C/C=C/C5=CC=CC=C5

InChI

InChI=1S/C26H28N6O2/c1-29-23-22(24(33)28-26(29)34)32(14-8-13-20-9-4-2-5-10-20)25(27-23)31-17-15-30(16-18-31)19-21-11-6-3-7-12-21/h2-13H,14-19H2,1H3,(H,28,33,34)/b13-8+