4-oxidanyl-2-(phenylmethylsulfanyl)-5-(piperidin-1-ium-1-ylmethyl)-1H-pyrimidin-6-one

Systemtic Name: 4-oxidanyl-2-(phenylmethylsulfanyl)-5-(piperidin-1-ium-1-ylmethyl)-1H-pyrimidin-6-one Openeye Name: 2-benzylsulfanyl-4-hydroxy-5-(piperidin-1-ium-1-ylmethyl)-1H-pyrimidin-6-one CAS Name: 4-hydroxy-2-(phenylmethylthio)-5-(1-piperidin-1-iumylmethyl)-1H-pyrimidin-6-one IUPAC Name: 2-benzylsulfanyl-4-hydroxy-5-(piperidin-1-ium-1-ylmethyl)-1H-pyrimidin-6-one Traditional Name: 2-(benzylthio)-4-hydroxy-5-(piperidin-1-ium-1-ylmethyl)-1H-pyrimidin-6-one Formula: C17H22N3O2S+ MolecularWeight: 332.44048

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CC2=C(N=C(NC2=O)SCC3=CC=CC=C3)O

Isomeric SMILES

C1CC[NH+](CC1)CC2=C(N=C(NC2=O)SCC3=CC=CC=C3)O

InChI

InChI=1S/C17H21N3O2S/c21-15-14(11-20-9-5-2-6-10-20)16(22)19-17(18-15)23-12-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H2,18,19,21,22)/p+1