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

Systemtic Name: 8-(3-chloranyl-2-oxidanyl-propyl)sulfanyl-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-(3-chloro-2-hydroxy-propyl)sulfanyl-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-[(3-chloro-2-hydroxypropyl)thio]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-(3-chloro-2-hydroxypropyl)sulfanyl-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-[(3-chloro-2-hydroxy-propyl)thio]-1,3-dimethyl-7-(3-phenylpropyl)xanthine Formula: C19H23ClN4O3S MolecularWeight: 422.92892

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(CCl)O)CCCC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(CCl)O)CCCC3=CC=CC=C3

InChI

InChI=1S/C19H23ClN4O3S/c1-22-16-15(17(26)23(2)19(22)27)24(18(21-16)28-12-14(25)11-20)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,14,25H,6,9-12H2,1-2H3