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

Systemtic Name: 8-butylsulfanyl-7-[(2R)-3-(4-chloranylphenoxy)-2-oxidanyl-propyl]-3-methyl-purine-2,6-dione Openeye Name: 8-butylsulfanyl-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxy-propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(butylthio)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-butylsulfanyl-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione Traditional Name: 8-(butylthio)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxy-propyl]-3-methyl-xanthine Formula: C19H23ClN4O4S MolecularWeight: 438.92832

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=NC2=C(N1CC(COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCSC1=NC2=C(N1C[C@H](COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C19H23ClN4O4S/c1-3-4-9-29-19-21-16-15(17(26)22-18(27)23(16)2)24(19)10-13(25)11-28-14-7-5-12(20)6-8-14/h5-8,13,25H,3-4,9-11H2,1-2H3,(H,22,26,27)/t13-/m1/s1