7-[3-(4-ethylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-methylsulfanyl-purine-2,6-dione

Systemtic Name: 7-[3-(4-ethylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-methylsulfanyl-purine-2,6-dione Openeye Name: 7-[3-(4-ethylphenoxy)-2-hydroxy-propyl]-3-methyl-8-methylsulfanyl-purine-2,6-dione CAS Name: 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(methylthio)purine-2,6-dione IUPAC Name: 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-methylsulfanylpurine-2,6-dione Traditional Name: 7-[3-(4-ethylphenoxy)-2-hydroxy-propyl]-3-methyl-8-(methylthio)xanthine Formula: C18H22N4O4S MolecularWeight: 390.45668

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)OCC(CN2C3=C(N=C2SC)N(C(=O)NC3=O)C)O

Isomeric SMILES

CCC1=CC=C(C=C1)OCC(CN2C3=C(N=C2SC)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C18H22N4O4S/c1-4-11-5-7-13(8-6-11)26-10-12(23)9-22-14-15(19-18(22)27-3)21(2)17(25)20-16(14)24/h5-8,12,23H,4,9-10H2,1-3H3,(H,20,24,25)