1,3-dimethyl-7-(3-methylbutyl)-8-phenethylsulfanyl-purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-(3-methylbutyl)-8-phenethylsulfanyl-purine-2,6-dione Openeye Name: 7-isopentyl-1,3-dimethyl-8-phenethylsulfanyl-purine-2,6-dione CAS Name: 1,3-dimethyl-7-(3-methylbutyl)-8-(phenethylthio)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-(3-methylbutyl)-8-phenethylsulfanylpurine-2,6-dione Traditional Name: 7-isoamyl-1,3-dimethyl-8-(phenethylthio)xanthine Formula: C20H26N4O2S MolecularWeight: 386.51104

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C2=C(N=C1SCCC3=CC=CC=C3)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CC(C)CCN1C2=C(N=C1SCCC3=CC=CC=C3)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C20H26N4O2S/c1-14(2)10-12-24-16-17(22(3)20(26)23(4)18(16)25)21-19(24)27-13-11-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3