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

Systemtic Name: 1,3-dimethyl-8-(3-methylbutylsulfanyl)-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione Openeye Name: 7-[(E)-cinnamyl]-8-isopentylsulfanyl-1,3-dimethyl-purine-2,6-dione CAS Name: 1,3-dimethyl-8-(3-methylbutylthio)-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-(3-methylbutylsulfanyl)-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione Traditional Name: 7-[(E)-cinnamyl]-8-(isoamylthio)-1,3-dimethyl-xanthine Formula: C21H26N4O2S MolecularWeight: 398.52174

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=NC2=C(N1CC=CC3=CC=CC=C3)C(=O)N(C(=O)N2C)C

Isomeric SMILES

CC(C)CCSC1=NC2=C(N1C/C=C/C3=CC=CC=C3)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C21H26N4O2S/c1-15(2)12-14-28-20-22-18-17(19(26)24(4)21(27)23(18)3)25(20)13-8-11-16-9-6-5-7-10-16/h5-11,15H,12-14H2,1-4H3/b11-8+