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

Systemtic Name: 3-[(4-azanyl-6-oxidanylidene-3-phenyl-1H-pyrimidin-3-ium-2-yl)sulfanyl]propanoate Openeye Name: 3-[(4-amino-6-oxo-3-phenyl-1H-pyrimidin-3-ium-2-yl)sulfanyl]propanoate CAS Name: 3-[(4-amino-6-oxo-3-phenyl-1H-pyrimidin-3-ium-2-yl)thio]propanoate IUPAC Name: 3-[(4-amino-6-oxo-3-phenyl-1H-pyrimidin-3-ium-2-yl)sulfanyl]propanoate Traditional Name: 3-[(4-amino-6-keto-3-phenyl-1H-pyrimidin-3-ium-2-yl)thio]propionate Formula: C13H13N3O3S MolecularWeight: 291.32562

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)[N+]2=C(NC(=O)C=C2N)SCCC(=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)[N+]2=C(NC(=O)C=C2N)SCCC(=O)[O-]

InChI

InChI=1S/C13H13N3O3S/c14-10-8-11(17)15-13(20-7-6-12(18)19)16(10)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,14,17,18,19)