3-methyl-7-[3-(2-methylphenoxy)-2-oxidanyl-propyl]-8-(3-oxidanylidenebutan-2-ylsulfanyl)purine-2,6-dione

Systemtic Name: 3-methyl-7-[3-(2-methylphenoxy)-2-oxidanyl-propyl]-8-(3-oxidanylidenebutan-2-ylsulfanyl)purine-2,6-dione Openeye Name: 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(1-methyl-2-oxo-propyl)sulfanyl-purine-2,6-dione CAS Name: 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(3-oxobutan-2-ylthio)purine-2,6-dione IUPAC Name: 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(3-oxobutan-2-ylsulfanyl)purine-2,6-dione Traditional Name: 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[(2-keto-1-methyl-propyl)thio]-3-methyl-xanthine Formula: C20H24N4O5S MolecularWeight: 432.49336

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1OCC(CN2C3=C(N=C2SC(C)C(=O)C)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC=CC=C1OCC(CN2C3=C(N=C2SC(C)C(=O)C)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C20H24N4O5S/c1-11-7-5-6-8-15(11)29-10-14(26)9-24-16-17(23(4)19(28)22-18(16)27)21-20(24)30-13(3)12(2)25/h5-8,13-14,26H,9-10H2,1-4H3,(H,22,27,28)