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

Systemtic Name: 8-butan-2-ylsulfanyl-7-[3-(4-ethylphenoxy)-2-oxidanyl-propyl]-3-methyl-purine-2,6-dione Openeye Name: 7-[3-(4-ethylphenoxy)-2-hydroxy-propyl]-3-methyl-8-sec-butylsulfanyl-purine-2,6-dione CAS Name: 8-(butan-2-ylthio)-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-butan-2-ylsulfanyl-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione Traditional Name: 7-[3-(4-ethylphenoxy)-2-hydroxy-propyl]-3-methyl-8-(sec-butylthio)xanthine Formula: C21H28N4O4S MolecularWeight: 432.53642

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N4O4S/c1-5-13(3)30-21-22-18-17(19(27)23-20(28)24(18)4)25(21)11-15(26)12-29-16-9-7-14(6-2)8-10-16/h7-10,13,15,26H,5-6,11-12H2,1-4H3,(H,23,27,28)