1,3-dimethyl-8-(2-methylpropylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-(2-methylpropylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-isobutylsulfanyl-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-(2-methylpropylthio)-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-(2-methylpropylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-(isobutylthio)-1,3-dimethyl-7-(3-phenylpropyl)xanthine Formula: C20H26N4O2S MolecularWeight: 386.51104

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CSC1=NC2=C(N1CCCC3=CC=CC=C3)C(=O)N(C(=O)N2C)C

Isomeric SMILES

CC(C)CSC1=NC2=C(N1CCCC3=CC=CC=C3)C(=O)N(C(=O)N2C)C

InChI

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