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

Systemtic Name: 8-(2-hydroxyethylsulfanyl)-3-methyl-7-[(2S)-3-(2-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-(2-hydroxyethylsulfanyl)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(2-hydroxyethylthio)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(2-hydroxyethylsulfanyl)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-(2-hydroxyethylthio)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-xanthine Formula: C18H22N4O5S MolecularWeight: 406.45608

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1OCC(CN2C3=C(N=C2SCCO)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC=CC=C1OC[C@H](CN2C3=C(N=C2SCCO)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C18H22N4O5S/c1-11-5-3-4-6-13(11)27-10-12(24)9-22-14-15(19-18(22)28-8-7-23)21(2)17(26)20-16(14)25/h3-6,12,23-24H,7-10H2,1-2H3,(H,20,25,26)/t12-/m0/s1