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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N4O4S/c1-4-6-11-30-21-22-18-17(19(27)23-20(28)24(18)3)25(21)12-15(26)13-29-16-9-7-14(5-2)8-10-16/h7-10,15,26H,4-6,11-13H2,1-3H3,(H,23,27,28)/t15-/m1/s1