1,3-dimethyl-8-phenethylsulfanyl-7-prop-2-enyl-purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-phenethylsulfanyl-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-1,3-dimethyl-8-phenethylsulfanyl-purine-2,6-dione CAS Name: 1,3-dimethyl-8-(phenethylthio)-7-prop-2-enylpurine-2,6-dione IUPAC Name: 1,3-dimethyl-8-phenethylsulfanyl-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-1,3-dimethyl-8-(phenethylthio)xanthine Formula: C18H20N4O2S MolecularWeight: 356.442

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCC3=CC=CC=C3)CC=C

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCC3=CC=CC=C3)CC=C

InChI

InChI=1S/C18H20N4O2S/c1-4-11-22-14-15(20(2)18(24)21(3)16(14)23)19-17(22)25-12-10-13-8-6-5-7-9-13/h4-9H,1,10-12H2,2-3H3