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

Systemtic Name: 8-(1,4-diazepan-1-yl)-3-methyl-7-(phenylmethyl)-1-[(E)-3-phenylprop-2-enyl]purine-2,6-dione Openeye Name: 7-benzyl-1-[(E)-cinnamyl]-8-(1,4-diazepan-1-yl)-3-methyl-purine-2,6-dione CAS Name: 8-(1,4-diazepan-1-yl)-3-methyl-7-(phenylmethyl)-1-[(E)-3-phenylprop-2-enyl]purine-2,6-dione IUPAC Name: 7-benzyl-8-(1,4-diazepan-1-yl)-3-methyl-1-[(E)-3-phenylprop-2-enyl]purine-2,6-dione Traditional Name: 7-benzyl-1-[(E)-cinnamyl]-8-(1,4-diazepan-1-yl)-3-methyl-xanthine Formula: C27H30N6O2 MolecularWeight: 470.5661

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CC=CC3=CC=CC=C3)N(C(=N2)N4CCCNCC4)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C/C=C/C3=CC=CC=C3)N(C(=N2)N4CCCNCC4)CC5=CC=CC=C5

InChI

InChI=1S/C27H30N6O2/c1-30-24-23(25(34)32(27(30)35)18-8-14-21-10-4-2-5-11-21)33(20-22-12-6-3-7-13-22)26(29-24)31-17-9-15-28-16-19-31/h2-8,10-14,28H,9,15-20H2,1H3/b14-8+