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

Systemtic Name: 8-butylsulfanyl-3-methyl-7-[(2R)-3-(2-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-butylsulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(butylthio)-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-butylsulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-(butylthio)-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-xanthine Formula: C20H26N4O4S MolecularWeight: 418.50984

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=NC2=C(N1CC(COC3=CC=CC=C3C)O)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCSC1=NC2=C(N1C[C@H](COC3=CC=CC=C3C)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C20H26N4O4S/c1-4-5-10-29-20-21-17-16(18(26)22-19(27)23(17)3)24(20)11-14(25)12-28-15-9-7-6-8-13(15)2/h6-9,14,25H,4-5,10-12H2,1-3H3,(H,22,26,27)/t14-/m1/s1