1,3-dimethyl-7-[(2S)-3-(2-methylphenoxy)-2-oxidanyl-propyl]-8-phenacylsulfanyl-purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[(2S)-3-(2-methylphenoxy)-2-oxidanyl-propyl]-8-phenacylsulfanyl-purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-phenacylsulfanyl-purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(phenacylthio)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-phenacylsulfanylpurine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(phenacylthio)xanthine Formula: C25H26N4O5S MolecularWeight: 494.56274

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1OCC(CN2C3=C(N=C2SCC(=O)C4=CC=CC=C4)N(C(=O)N(C3=O)C)C)O

Isomeric SMILES

CC1=CC=CC=C1OC[C@H](CN2C3=C(N=C2SCC(=O)C4=CC=CC=C4)N(C(=O)N(C3=O)C)C)O

InChI

InChI=1S/C25H26N4O5S/c1-16-9-7-8-12-20(16)34-14-18(30)13-29-21-22(27(2)25(33)28(3)23(21)32)26-24(29)35-15-19(31)17-10-5-4-6-11-17/h4-12,18,30H,13-15H2,1-3H3/t18-/m0/s1