8-(3-chloranyl-2-oxidanyl-propyl)sulfanyl-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione

Systemtic Name: 8-(3-chloranyl-2-oxidanyl-propyl)sulfanyl-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione Openeye Name: 8-(3-chloro-2-hydroxy-propyl)sulfanyl-3-methyl-7-(2-methylallyl)purine-2,6-dione CAS Name: 8-[(3-chloro-2-hydroxypropyl)thio]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione IUPAC Name: 8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione Traditional Name: 8-[(3-chloro-2-hydroxy-propyl)thio]-3-methyl-7-(2-methylallyl)xanthine Formula: C13H17ClN4O3S MolecularWeight: 344.81708

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C)CN1C2=C(N=C1SCC(CCl)O)N(C(=O)NC2=O)C

Isomeric SMILES

CC(=C)CN1C2=C(N=C1SCC(CCl)O)N(C(=O)NC2=O)C

InChI

InChI=1S/C13H17ClN4O3S/c1-7(2)5-18-9-10(17(3)12(21)16-11(9)20)15-13(18)22-6-8(19)4-14/h8,19H,1,4-6H2,2-3H3,(H,16,20,21)