(2S)-2-[(4-azanyl-6-oxidanylidene-3-phenyl-1H-pyrimidin-3-ium-2-yl)sulfanyl]butanoate

Systemtic Name: (2S)-2-[(4-azanyl-6-oxidanylidene-3-phenyl-1H-pyrimidin-3-ium-2-yl)sulfanyl]butanoate Openeye Name: (2S)-2-[(4-amino-6-oxo-3-phenyl-1H-pyrimidin-3-ium-2-yl)sulfanyl]butanoate CAS Name: (2S)-2-[(4-amino-6-oxo-3-phenyl-1H-pyrimidin-3-ium-2-yl)thio]butanoate IUPAC Name: (2S)-2-[(4-amino-6-oxo-3-phenyl-1H-pyrimidin-3-ium-2-yl)sulfanyl]butanoate Traditional Name: (2S)-2-[(4-amino-6-keto-3-phenyl-1H-pyrimidin-3-ium-2-yl)thio]butyrate Formula: C14H15N3O3S MolecularWeight: 305.3522

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC[C@@H](C(=O)[O-])SC1=[N+](C(=CC(=O)N1)N)C2=CC=CC=C2

InChI

InChI=1S/C14H15N3O3S/c1-2-10(13(19)20)21-14-16-12(18)8-11(15)17(14)9-6-4-3-5-7-9/h3-8,10H,2H2,1H3,(H3,15,18,19,20)/t10-/m0/s1