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

Systemtic Name: ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(furan-2-yl)-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(2-furyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-6-(1-azepan-1-iumylmethyl)-4-(2-furanyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(2-furyl)-2-keto-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C18H26N3O4+ MolecularWeight: 348.41674

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=O)NC1C2=CC=CO2)C[NH+]3CCCCCC3

Isomeric SMILES

CCOC(=O)C1=C(NC(=O)N[C@@H]1C2=CC=CO2)C[NH+]3CCCCCC3

InChI

InChI=1S/C18H25N3O4/c1-2-24-17(22)15-13(12-21-9-5-3-4-6-10-21)19-18(23)20-16(15)14-8-7-11-25-14/h7-8,11,16H,2-6,9-10,12H2,1H3,(H2,19,20,23)/p+1/t16-/m1/s1