8-butylsulfanyl-3-methyl-7-[(2R)-2-oxidanyl-3-phenoxy-propyl]purine-2,6-dione

Systemtic Name: 8-butylsulfanyl-3-methyl-7-[(2R)-2-oxidanyl-3-phenoxy-propyl]purine-2,6-dione Openeye Name: 8-butylsulfanyl-7-[(2R)-2-hydroxy-3-phenoxy-propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(butylthio)-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-butylsulfanyl-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione Traditional Name: 8-(butylthio)-7-[(2R)-2-hydroxy-3-phenoxy-propyl]-3-methyl-xanthine Formula: C19H24N4O4S MolecularWeight: 404.48326

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=NC2=C(N1CC(COC3=CC=CC=C3)O)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCSC1=NC2=C(N1C[C@H](COC3=CC=CC=C3)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C19H24N4O4S/c1-3-4-10-28-19-20-16-15(17(25)21-18(26)22(16)2)23(19)11-13(24)12-27-14-8-6-5-7-9-14/h5-9,13,24H,3-4,10-12H2,1-2H3,(H,21,25,26)/t13-/m1/s1