ethyl (4S)-6-(azocan-1-ium-1-ylmethyl)-4-(furan-2-yl)-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Systemtic Name: ethyl (4S)-6-(azocan-1-ium-1-ylmethyl)-4-(furan-2-yl)-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-6-(azocan-1-ium-1-ylmethyl)-4-(2-furyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-6-(1-azocan-1-iumylmethyl)-4-(2-furanyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-6-(azocan-1-ium-1-ylmethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-6-(azocan-1-ium-1-ylmethyl)-4-(2-furyl)-2-keto-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C19H28N3O4+ MolecularWeight: 362.44332

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=O)NC1C2=CC=CO2)C[NH+]3CCCCCCC3

Isomeric SMILES

CCOC(=O)C1=C(NC(=O)N[C@@H]1C2=CC=CO2)C[NH+]3CCCCCCC3

InChI

InChI=1S/C19H27N3O4/c1-2-25-18(23)16-14(13-22-10-6-4-3-5-7-11-22)20-19(24)21-17(16)15-9-8-12-26-15/h8-9,12,17H,2-7,10-11,13H2,1H3,(H2,20,21,24)/p+1/t17-/m1/s1