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

Systemtic Name: 7-[(2R)-3-(4-ethylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-pentylsulfanyl-purine-2,6-dione Openeye Name: 7-[(2R)-3-(4-ethylphenoxy)-2-hydroxy-propyl]-3-methyl-8-pentylsulfanyl-purine-2,6-dione CAS Name: 7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylthio)purine-2,6-dione IUPAC Name: 7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione Traditional Name: 8-(amylthio)-7-[(2R)-3-(4-ethylphenoxy)-2-hydroxy-propyl]-3-methyl-xanthine Formula: C22H30N4O4S MolecularWeight: 446.563

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H30N4O4S/c1-4-6-7-12-31-22-23-19-18(20(28)24-21(29)25(19)3)26(22)13-16(27)14-30-17-10-8-15(5-2)9-11-17/h8-11,16,27H,4-7,12-14H2,1-3H3,(H,24,28,29)/t16-/m1/s1