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

Systemtic Name: 7-[(2S)-3-(4-ethylphenoxy)-2-oxidanyl-propyl]-8-(2-hydroxyethylsulfanyl)-3-methyl-purine-2,6-dione Openeye Name: 7-[(2S)-3-(4-ethylphenoxy)-2-hydroxy-propyl]-8-(2-hydroxyethylsulfanyl)-3-methyl-purine-2,6-dione CAS Name: 7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylthio)-3-methylpurine-2,6-dione IUPAC Name: 7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione Traditional Name: 7-[(2S)-3-(4-ethylphenoxy)-2-hydroxy-propyl]-8-(2-hydroxyethylthio)-3-methyl-xanthine Formula: C19H24N4O5S MolecularWeight: 420.48266

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)OCC(CN2C3=C(N=C2SCCO)N(C(=O)NC3=O)C)O

Isomeric SMILES

CCC1=CC=C(C=C1)OC[C@H](CN2C3=C(N=C2SCCO)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C19H24N4O5S/c1-3-12-4-6-14(7-5-12)28-11-13(25)10-23-15-16(20-19(23)29-9-8-24)22(2)18(27)21-17(15)26/h4-7,13,24-25H,3,8-11H2,1-2H3,(H,21,26,27)/t13-/m0/s1