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

Systemtic Name: 1,3-dimethyl-7-(phenylmethyl)-8-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]purine-2,6-dione Openeye Name: 7-benzyl-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]purine-2,6-dione CAS Name: 1,3-dimethyl-8-[4-[(E)-1-oxo-3-phenylprop-2-enyl]-1-piperazinyl]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]purine-2,6-dione Traditional Name: 7-benzyl-1,3-dimethyl-8-[4-[(E)-3-phenylacryloyl]piperazino]xanthine Formula: C27H28N6O3 MolecularWeight: 484.54962

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCN(CC3)C(=O)C=CC4=CC=CC=C4)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCN(CC3)C(=O)/C=C/C4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C27H28N6O3/c1-29-24-23(25(35)30(2)27(29)36)33(19-21-11-7-4-8-12-21)26(28-24)32-17-15-31(16-18-32)22(34)14-13-20-9-5-3-6-10-20/h3-14H,15-19H2,1-2H3/b14-13+