2-[[6-azanyl-5-[(2-methyl-3-nitro-phenyl)carbonylamino]-4-oxidanylidene-1H-pyrimidin-2-yl]sulfanyl]butanoic acid

Systemtic Name: 2-[[6-azanyl-5-[(2-methyl-3-nitro-phenyl)carbonylamino]-4-oxidanylidene-1H-pyrimidin-2-yl]sulfanyl]butanoic acid Openeye Name: 2-[[6-amino-5-[(2-methyl-3-nitro-benzoyl)amino]-4-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoic acid CAS Name: 2-[[6-amino-5-[[(2-methyl-3-nitrophenyl)-oxomethyl]amino]-4-oxo-1H-pyrimidin-2-yl]thio]butanoic acid IUPAC Name: 2-[[6-amino-5-[(2-methyl-3-nitrobenzoyl)amino]-4-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoic acid Traditional Name: 2-[[6-amino-4-keto-5-[(2-methyl-3-nitro-benzoyl)amino]-1H-pyrimidin-2-yl]thio]butyric acid Formula: C16H17N5O6S MolecularWeight: 407.40108

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)O)SC1=NC(=O)C(=C(N1)N)NC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])C

Isomeric SMILES

CCC(C(=O)O)SC1=NC(=O)C(=C(N1)N)NC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])C

InChI

InChI=1S/C16H17N5O6S/c1-3-10(15(24)25)28-16-19-12(17)11(14(23)20-16)18-13(22)8-5-4-6-9(7(8)2)21(26)27/h4-6,10H,3H2,1-2H3,(H,18,22)(H,24,25)(H3,17,19,20,23)