8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-[(E)-3-phenylprop-2-enyl]purine-2,6-dione

Systemtic Name: 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-[(E)-3-phenylprop-2-enyl]purine-2,6-dione Openeye Name: 1-[(E)-cinnamyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-purine-2,6-dione CAS Name: 8-(3,5-dimethyl-1-pyrazolyl)-3,7-dimethyl-1-[(E)-3-phenylprop-2-enyl]purine-2,6-dione IUPAC Name: 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-[(E)-3-phenylprop-2-enyl]purine-2,6-dione Traditional Name: 1-[(E)-cinnamyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-xanthine Formula: C21H22N6O2 MolecularWeight: 390.43838

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NN1C2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC=CC4=CC=CC=C4)C

Isomeric SMILES

CC1=CC(=NN1C2=NC3=C(N2C)C(=O)N(C(=O)N3C)C/C=C/C4=CC=CC=C4)C

InChI

InChI=1S/C21H22N6O2/c1-14-13-15(2)27(23-14)20-22-18-17(24(20)3)19(28)26(21(29)25(18)4)12-8-11-16-9-6-5-7-10-16/h5-11,13H,12H2,1-4H3/b11-8+