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

Systemtic Name: 7-[(2R)-3-(4-chloranylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-pentylsulfanyl-purine-2,6-dione Openeye Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxy-propyl]-3-methyl-8-pentylsulfanyl-purine-2,6-dione CAS Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylthio)purine-2,6-dione IUPAC Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione Traditional Name: 8-(amylthio)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxy-propyl]-3-methyl-xanthine Formula: C20H25ClN4O4S MolecularWeight: 452.9549

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25ClN4O4S/c1-3-4-5-10-30-20-22-17-16(18(27)23-19(28)24(17)2)25(20)11-14(26)12-29-15-8-6-13(21)7-9-15/h6-9,14,26H,3-5,10-12H2,1-2H3,(H,23,27,28)/t14-/m1/s1