3-methyl-8-(3-methylbutylsulfanyl)-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 3-methyl-8-(3-methylbutylsulfanyl)-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-isopentylsulfanyl-3-methyl-purine-2,6-dione CAS Name: 3-methyl-8-(3-methylbutylthio)-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione Traditional Name: 7-benzyl-8-(isoamylthio)-3-methyl-xanthine Formula: C18H22N4O2S MolecularWeight: 358.45788

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=NC2=C(N1CC3=CC=CC=C3)C(=O)NC(=O)N2C

Isomeric SMILES

CC(C)CCSC1=NC2=C(N1CC3=CC=CC=C3)C(=O)NC(=O)N2C

InChI

InChI=1S/C18H22N4O2S/c1-12(2)9-10-25-18-19-15-14(16(23)20-17(24)21(15)3)22(18)11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,20,23,24)