3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione

Systemtic Name: 3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione Openeye Name: 7-isopentyl-3-methyl-8-(phenylsulfanylmethyl)purine-2,6-dione CAS Name: 3-methyl-7-(3-methylbutyl)-8-[(phenylthio)methyl]purine-2,6-dione IUPAC Name: 3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione Traditional Name: 7-isoamyl-3-methyl-8-[(phenylthio)methyl]xanthine Formula: C18H22N4O2S MolecularWeight: 358.45788

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C(=NC2=C1C(=O)NC(=O)N2C)CSC3=CC=CC=C3

Isomeric SMILES

CC(C)CCN1C(=NC2=C1C(=O)NC(=O)N2C)CSC3=CC=CC=C3

InChI

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