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

Systemtic Name: 8-heptylsulfanyl-3-methyl-7-[(2R)-2-oxidanyl-3-phenoxy-propyl]purine-2,6-dione Openeye Name: 8-heptylsulfanyl-7-[(2R)-2-hydroxy-3-phenoxy-propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(heptylthio)-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-heptylsulfanyl-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione Traditional Name: 8-(heptylthio)-7-[(2R)-2-hydroxy-3-phenoxy-propyl]-3-methyl-xanthine Formula: C22H30N4O4S MolecularWeight: 446.563

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCSC1=NC2=C(N1CC(COC3=CC=CC=C3)O)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCCCSC1=NC2=C(N1C[C@H](COC3=CC=CC=C3)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C22H30N4O4S/c1-3-4-5-6-10-13-31-22-23-19-18(20(28)24-21(29)25(19)2)26(22)14-16(27)15-30-17-11-8-7-9-12-17/h7-9,11-12,16,27H,3-6,10,13-15H2,1-2H3,(H,24,28,29)/t16-/m1/s1