2-[[4-oxidanyl-6-oxidanylidene-5-(phenylmethyl)-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid

Systemtic Name: 2-[[4-oxidanyl-6-oxidanylidene-5-(phenylmethyl)-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid Openeye Name: 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid CAS Name: 2-[[4-hydroxy-6-oxo-5-(phenylmethyl)-1H-pyrimidin-2-yl]thio]hexanoic acid IUPAC Name: 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid Traditional Name: 2-[(5-benzyl-4-hydroxy-6-keto-1H-pyrimidin-2-yl)thio]hexanoic acid Formula: C17H20N2O4S MolecularWeight: 348.4167

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)O)SC1=NC(=C(C(=O)N1)CC2=CC=CC=C2)O

Isomeric SMILES

CCCCC(C(=O)O)SC1=NC(=C(C(=O)N1)CC2=CC=CC=C2)O

InChI

InChI=1S/C17H20N2O4S/c1-2-3-9-13(16(22)23)24-17-18-14(20)12(15(21)19-17)10-11-7-5-4-6-8-11/h4-8,13H,2-3,9-10H2,1H3,(H,22,23)(H2,18,19,20,21)