7-[(2R)-3-(4-chloranylphenoxy)-2-oxidanyl-propyl]-8-dodecylsulfanyl-3-methyl-purine-2,6-dione

Systemtic Name: 7-[(2R)-3-(4-chloranylphenoxy)-2-oxidanyl-propyl]-8-dodecylsulfanyl-3-methyl-purine-2,6-dione Openeye Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxy-propyl]-8-dodecylsulfanyl-3-methyl-purine-2,6-dione CAS Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dodecylthio)-3-methylpurine-2,6-dione IUPAC Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione Traditional Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxy-propyl]-8-(laurylthio)-3-methyl-xanthine Formula: C27H39ClN4O4S MolecularWeight: 551.14096

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H39ClN4O4S/c1-3-4-5-6-7-8-9-10-11-12-17-37-27-29-24-23(25(34)30-26(35)31(24)2)32(27)18-21(33)19-36-22-15-13-20(28)14-16-22/h13-16,21,33H,3-12,17-19H2,1-2H3,(H,30,34,35)/t21-/m1/s1