(4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl (2S)-2-(furan-2-ylcarbonylamino)-4-methylsulfanyl-butanoate

Systemtic Name: (4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl (2S)-2-(furan-2-ylcarbonylamino)-4-methylsulfanyl-butanoate Openeye Name: (4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl (2S)-2-(furan-2-carbonylamino)-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[2-furanyl(oxo)methyl]amino]-4-(methylthio)butanoic acid (4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester IUPAC Name: (4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl (2S)-2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate Traditional Name: (2S)-2-(2-furoylamino)-4-(methylthio)butyric acid (4-keto-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C19H20N3O5S+ MolecularWeight: 402.4442

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)OCC1=CC(=O)[N+]2=CC=CC=C2N1)NC(=O)C3=CC=CO3

Isomeric SMILES

CSCC[C@@H](C(=O)OCC1=CC(=O)[N+]2=CC=CC=C2N1)NC(=O)C3=CC=CO3

InChI

InChI=1S/C19H19N3O5S/c1-28-10-7-14(21-18(24)15-5-4-9-26-15)19(25)27-12-13-11-17(23)22-8-3-2-6-16(22)20-13/h2-6,8-9,11,14H,7,10,12H2,1H3,(H,21,24)/p+1/t14-/m0/s1