1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[(2S)-2-oxidanylpropyl]sulfanyl-purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[(2S)-2-oxidanylpropyl]sulfanyl-purine-2,6-dione Openeye Name: 8-[(2S)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 8-[[(2S)-2-hydroxypropyl]thio]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-[(2S)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-[[(2S)-2-hydroxypropyl]thio]-1,3-dimethyl-7-(4-methylbenzyl)xanthine Formula: C18H22N4O3S MolecularWeight: 374.45728

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(C)O)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2SC[C@H](C)O)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C18H22N4O3S/c1-11-5-7-13(8-6-11)9-22-14-15(19-17(22)26-10-12(2)23)20(3)18(25)21(4)16(14)24/h5-8,12,23H,9-10H2,1-4H3/t12-/m0/s1