8-[2,3-bis(oxidanyl)propylsulfanyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

Systemtic Name: 8-[2,3-bis(oxidanyl)propylsulfanyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 8-(2,3-dihydroxypropylthio)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(glycerylthio)-3-methyl-7-(4-methylbenzyl)xanthine Formula: C17H20N4O4S MolecularWeight: 376.4301

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(CO)O)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(CO)O)N(C(=O)NC3=O)C

InChI

InChI=1S/C17H20N4O4S/c1-10-3-5-11(6-4-10)7-21-13-14(20(2)16(25)19-15(13)24)18-17(21)26-9-12(23)8-22/h3-6,12,22-23H,7-9H2,1-2H3,(H,19,24,25)