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

Systemtic Name: 3-methyl-7-[(2S)-3-(2-methylphenoxy)-2-oxidanyl-propyl]-8-prop-2-enylsulfanyl-purine-2,6-dione Openeye Name: 8-allylsulfanyl-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(prop-2-enylthio)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione Traditional Name: 8-(allylthio)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-xanthine Formula: C19H22N4O4S MolecularWeight: 402.46738

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H22N4O4S/c1-4-9-28-19-20-16-15(17(25)21-18(26)22(16)3)23(19)10-13(24)11-27-14-8-6-5-7-12(14)2/h4-8,13,24H,1,9-11H2,2-3H3,(H,21,25,26)/t13-/m0/s1