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

Systemtic Name: 3-methyl-7-[3-(2-methylphenoxy)-2-oxidanyl-propyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione Openeye Name: 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-isobutylsulfanyl-3-methyl-purine-2,6-dione CAS Name: 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(2-methylpropylthio)purine-2,6-dione IUPAC Name: 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione Traditional Name: 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(isobutylthio)-3-methyl-xanthine Formula: C20H26N4O4S MolecularWeight: 418.50984

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H26N4O4S/c1-12(2)11-29-20-21-17-16(18(26)22-19(27)23(17)4)24(20)9-14(25)10-28-15-8-6-5-7-13(15)3/h5-8,12,14,25H,9-11H2,1-4H3,(H,22,26,27)