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

Systemtic Name: 1,3-dimethyl-7-(phenylmethyl)-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 7-benzyl-8-[4-[(E)-cinnamyl]piperazin-4-ium-1-yl]-1,3-dimethyl-purine-2,6-dione CAS Name: 1,3-dimethyl-7-(phenylmethyl)-8-[4-[(E)-3-phenylprop-2-enyl]-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 7-benzyl-8-[4-[(E)-cinnamyl]piperazin-4-ium-1-yl]-1,3-dimethyl-xanthine Formula: C27H31N6O2+ MolecularWeight: 471.57404

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)CC=CC4=CC=CC=C4)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)C/C=C/C4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C27H30N6O2/c1-29-24-23(25(34)30(2)27(29)35)33(20-22-12-7-4-8-13-22)26(28-24)32-18-16-31(17-19-32)15-9-14-21-10-5-3-6-11-21/h3-14H,15-20H2,1-2H3/p+1/b14-9+