8-(3-chloranyl-2-oxidanyl-propyl)sulfanyl-1,3-dimethyl-7-phenethyl-purine-2,6-dione

Systemtic Name: 8-(3-chloranyl-2-oxidanyl-propyl)sulfanyl-1,3-dimethyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-(3-chloro-2-hydroxy-propyl)sulfanyl-1,3-dimethyl-7-phenethyl-purine-2,6-dione CAS Name: 8-[(3-chloro-2-hydroxypropyl)thio]-1,3-dimethyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-(3-chloro-2-hydroxypropyl)sulfanyl-1,3-dimethyl-7-phenethylpurine-2,6-dione Traditional Name: 8-[(3-chloro-2-hydroxy-propyl)thio]-1,3-dimethyl-7-phenethyl-xanthine Formula: C18H21ClN4O3S MolecularWeight: 408.90234

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(CCl)O)CCC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(CCl)O)CCC3=CC=CC=C3

InChI

InChI=1S/C18H21ClN4O3S/c1-21-15-14(16(25)22(2)18(21)26)23(9-8-12-6-4-3-5-7-12)17(20-15)27-11-13(24)10-19/h3-7,13,24H,8-11H2,1-2H3