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

Systemtic Name: 7-butyl-8-[(1-oxidanidylpyridin-1-ium-2-yl)sulfanylmethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 7-butyl-8-[[(1-oxido-2-pyridin-1-iumyl)thio]methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[(1-oxidopyridin-1-ium-2-yl)thio]methyl]xanthine Formula: C22H23N5O3S MolecularWeight: 437.51472

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=CC=CC=[N+]4[O-]

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=CC=CC=[N+]4[O-]

InChI

InChI=1S/C22H23N5O3S/c1-2-3-12-25-17(15-31-18-11-7-8-13-27(18)30)23-20-19(25)21(28)24-22(29)26(20)14-16-9-5-4-6-10-16/h4-11,13H,2-3,12,14-15H2,1H3,(H,24,28,29)