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

Systemtic Name: 3-methyl-7-[(2S)-3-(2-methylphenoxy)-2-oxidanyl-propyl]-8-propan-2-ylsulfanyl-purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-8-isopropylsulfanyl-3-methyl-purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(propan-2-ylthio)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-8-(isopropylthio)-3-methyl-xanthine Formula: C19H24N4O4S MolecularWeight: 404.48326

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC1=CC=CC=C1OC[C@H](CN2C3=C(N=C2SC(C)C)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C19H24N4O4S/c1-11(2)28-19-20-16-15(17(25)21-18(26)22(16)4)23(19)9-13(24)10-27-14-8-6-5-7-12(14)3/h5-8,11,13,24H,9-10H2,1-4H3,(H,21,25,26)/t13-/m0/s1