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

Systemtic Name: 3-methyl-7-[(2R)-2-oxidanyl-3-phenoxy-propyl]-8-pentylsulfanyl-purine-2,6-dione Openeye Name: 7-[(2R)-2-hydroxy-3-phenoxy-propyl]-3-methyl-8-pentylsulfanyl-purine-2,6-dione CAS Name: 7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(pentylthio)purine-2,6-dione IUPAC Name: 7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione Traditional Name: 8-(amylthio)-7-[(2R)-2-hydroxy-3-phenoxy-propyl]-3-methyl-xanthine Formula: C20H26N4O4S MolecularWeight: 418.50984

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCSC1=NC2=C(N1CC(COC3=CC=CC=C3)O)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCSC1=NC2=C(N1C[C@H](COC3=CC=CC=C3)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C20H26N4O4S/c1-3-4-8-11-29-20-21-17-16(18(26)22-19(27)23(17)2)24(20)12-14(25)13-28-15-9-6-5-7-10-15/h5-7,9-10,14,25H,3-4,8,11-13H2,1-2H3,(H,22,26,27)/t14-/m1/s1