8-(3-chloranyl-2-oxidanyl-propyl)sulfanyl-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

Systemtic Name: 8-(3-chloranyl-2-oxidanyl-propyl)sulfanyl-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(3-chloro-2-hydroxy-propyl)sulfanyl-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-[(3-chloro-2-hydroxypropyl)thio]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-[(3-chloro-2-hydroxy-propyl)thio]-3-methyl-7-(3-methylbenzyl)xanthine Formula: C17H19ClN4O3S MolecularWeight: 394.87576

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H19ClN4O3S/c1-10-4-3-5-11(6-10)8-22-13-14(21(2)16(25)20-15(13)24)19-17(22)26-9-12(23)7-18/h3-6,12,23H,7-9H2,1-2H3,(H,20,24,25)