3-methyl-7-[(2S)-3-(2-methylphenoxy)-2-oxidanyl-propyl]-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione

Systemtic Name: 3-methyl-7-[(2S)-3-(2-methylphenoxy)-2-oxidanyl-propyl]-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(2-methylallylsulfanyl)purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(2-methylprop-2-enylthio)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(2-methylallylthio)xanthine Formula: C20H24N4O4S MolecularWeight: 416.49396

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1OCC(CN2C3=C(N=C2SCC(=C)C)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC=CC=C1OC[C@H](CN2C3=C(N=C2SCC(=C)C)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C20H24N4O4S/c1-12(2)11-29-20-21-17-16(18(26)22-19(27)23(17)4)24(20)9-14(25)10-28-15-8-6-5-7-13(15)3/h5-8,14,25H,1,9-11H2,2-4H3,(H,22,26,27)/t14-/m0/s1