3-butyl-8-[(6-chloranyl-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-7-propyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[(6-chloranyl-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-7-propyl-purine-2,6-dione CAS Name: 3-butyl-8-[[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)thio]methyl]-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-7-propylpurine-2,6-dione Traditional Name: 3-butyl-8-[[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)thio]methyl]-7-propyl-xanthine Formula: C19H22ClN7O2S MolecularWeight: 447.94168

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC4=NC=C(C=C4N3)Cl)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC4=NC=C(C=C4N3)Cl)CCC

InChI

InChI=1S/C19H22ClN7O2S/c1-3-5-7-27-16-14(17(28)25-19(27)29)26(6-4-2)13(23-16)10-30-18-22-12-8-11(20)9-21-15(12)24-18/h8-9H,3-7,10H2,1-2H3,(H,21,22,24)(H,25,28,29)