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

Systemtic Name: 7-[(2S)-3-(4-ethylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione Openeye Name: 7-[(2S)-3-(4-ethylphenoxy)-2-hydroxy-propyl]-8-isobutylsulfanyl-3-methyl-purine-2,6-dione CAS Name: 7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylthio)purine-2,6-dione IUPAC Name: 7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione Traditional Name: 7-[(2S)-3-(4-ethylphenoxy)-2-hydroxy-propyl]-8-(isobutylthio)-3-methyl-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=C2SCC(C)C)N(C(=O)NC3=O)C)O

Isomeric SMILES

CCC1=CC=C(C=C1)OC[C@H](CN2C3=C(N=C2SCC(C)C)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C21H28N4O4S/c1-5-14-6-8-16(9-7-14)29-11-15(26)10-25-17-18(22-21(25)30-12-13(2)3)24(4)20(28)23-19(17)27/h6-9,13,15,26H,5,10-12H2,1-4H3,(H,23,27,28)/t15-/m0/s1