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

Systemtic Name: 8-ethylsulfanyl-3-methyl-7-[(2S)-3-(2-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-ethylsulfanyl-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(ethylthio)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-ethylsulfanyl-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-(ethylthio)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-xanthine Formula: C18H22N4O4S MolecularWeight: 390.45668

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=NC2=C(N1CC(COC3=CC=CC=C3C)O)C(=O)NC(=O)N2C

Isomeric SMILES

CCSC1=NC2=C(N1C[C@@H](COC3=CC=CC=C3C)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C18H22N4O4S/c1-4-27-18-19-15-14(16(24)20-17(25)21(15)3)22(18)9-12(23)10-26-13-8-6-5-7-11(13)2/h5-8,12,23H,4,9-10H2,1-3H3,(H,20,24,25)/t12-/m0/s1