3-butyl-8-[(1-oxidanidylpyridin-1-ium-2-yl)sulfanylmethyl]-7-propyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[(1-oxidanidylpyridin-1-ium-2-yl)sulfanylmethyl]-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-7-propyl-purine-2,6-dione CAS Name: 3-butyl-8-[[(1-oxido-2-pyridin-1-iumyl)thio]methyl]-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-7-propylpurine-2,6-dione Traditional Name: 3-butyl-8-[[(1-oxidopyridin-1-ium-2-yl)thio]methyl]-7-propyl-xanthine Formula: C18H23N5O3S MolecularWeight: 389.47192

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=CC=CC=[N+]3[O-])CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=CC=CC=[N+]3[O-])CCC

InChI

InChI=1S/C18H23N5O3S/c1-3-5-10-22-16-15(17(24)20-18(22)25)21(9-4-2)13(19-16)12-27-14-8-6-7-11-23(14)26/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,20,24,25)