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

Systemtic Name: 3-methyl-7-[3-(2-methylphenoxy)-2-oxidanyl-propyl]-8-(2-oxidanylidenepropylsulfanyl)purine-2,6-dione Openeye Name: 8-acetonylsulfanyl-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(2-oxopropylthio)purine-2,6-dione IUPAC Name: 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(2-oxopropylsulfanyl)purine-2,6-dione Traditional Name: 8-(acetonylthio)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-xanthine Formula: C19H22N4O5S MolecularWeight: 418.46678

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1OCC(CN2C3=C(N=C2SCC(=O)C)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC=CC=C1OCC(CN2C3=C(N=C2SCC(=O)C)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C19H22N4O5S/c1-11-6-4-5-7-14(11)28-9-13(25)8-23-15-16(20-19(23)29-10-12(2)24)22(3)18(27)21-17(15)26/h4-7,13,25H,8-10H2,1-3H3,(H,21,26,27)