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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(CCl)O)CCC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(CCl)O)CCC3=CC=CC=C3

InChI

InChI=1S/C17H19ClN4O3S/c1-21-14-13(15(24)20-16(21)25)22(8-7-11-5-3-2-4-6-11)17(19-14)26-10-12(23)9-18/h2-6,12,23H,7-10H2,1H3,(H,20,24,25)