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

Systemtic Name: 3-methyl-7-[(2R)-3-(2-methylphenoxy)-2-oxidanyl-propyl]-8-pentylsulfanyl-purine-2,6-dione Openeye Name: 7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-pentylsulfanyl-purine-2,6-dione CAS Name: 7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(pentylthio)purine-2,6-dione IUPAC Name: 7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione Traditional Name: 8-(amylthio)-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-xanthine Formula: C21H28N4O4S MolecularWeight: 432.53642

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCSC1=NC2=C(N1CC(COC3=CC=CC=C3C)O)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCSC1=NC2=C(N1C[C@H](COC3=CC=CC=C3C)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C21H28N4O4S/c1-4-5-8-11-30-21-22-18-17(19(27)23-20(28)24(18)3)25(21)12-15(26)13-29-16-10-7-6-9-14(16)2/h6-7,9-10,15,26H,4-5,8,11-13H2,1-3H3,(H,23,27,28)/t15-/m1/s1