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

Systemtic Name: 3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 7-[(E)-cinnamyl]-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 7-[(E)-cinnamyl]-3-methyl-8-piperazin-4-ium-1-yl-xanthine Formula: C19H23N6O2+ MolecularWeight: 367.42492

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CC=CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)C/C=C/C4=CC=CC=C4

InChI

InChI=1S/C19H22N6O2/c1-23-16-15(17(26)22-19(23)27)25(11-5-8-14-6-3-2-4-7-14)18(21-16)24-12-9-20-10-13-24/h2-8,20H,9-13H2,1H3,(H,22,26,27)/p+1/b8-5+