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

Systemtic Name: 8-dodecylsulfanyl-3-methyl-7-[(2R)-2-oxidanyl-3-phenoxy-propyl]purine-2,6-dione Openeye Name: 8-dodecylsulfanyl-7-[(2R)-2-hydroxy-3-phenoxy-propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(dodecylthio)-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-dodecylsulfanyl-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione Traditional Name: 7-[(2R)-2-hydroxy-3-phenoxy-propyl]-8-(laurylthio)-3-methyl-xanthine Formula: C27H40N4O4S MolecularWeight: 516.6959

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCSC1=NC2=C(N1CC(COC3=CC=CC=C3)O)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCCCCCCCCSC1=NC2=C(N1C[C@H](COC3=CC=CC=C3)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C27H40N4O4S/c1-3-4-5-6-7-8-9-10-11-15-18-36-27-28-24-23(25(33)29-26(34)30(24)2)31(27)19-21(32)20-35-22-16-13-12-14-17-22/h12-14,16-17,21,32H,3-11,15,18-20H2,1-2H3,(H,29,33,34)/t21-/m1/s1