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

Systemtic Name: 1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione Openeye Name: 7-[(E)-cinnamyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-8-[(4-phenyl-1-piperazin-1-iumyl)methyl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione Traditional Name: 7-[(E)-cinnamyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]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)C[NH+]3CCN(CC3)C4=CC=CC=C4)CC=CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=CC=C4)C/C=C/C5=CC=CC=C5

InChI

InChI=1S/C27H30N6O2/c1-29-25-24(26(34)30(2)27(29)35)33(15-9-12-21-10-5-3-6-11-21)23(28-25)20-31-16-18-32(19-17-31)22-13-7-4-8-14-22/h3-14H,15-20H2,1-2H3/p+1/b12-9+