2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylate; 2-(phenylmethylsulfanyl)ethylazanium

Systemtic Name: 2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylate; 2-(phenylmethylsulfanyl)ethylazanium Openeye Name: 2-benzylsulfanylethylammonium; 2,4-dioxo-1H-pyrimidine-6-carboxylate CAS Name: 2,4-dioxo-1H-pyrimidine-6-carboxylate; 2-(phenylmethylthio)ethylammonium IUPAC Name: 2-benzylsulfanylethylazanium; 2,4-dioxo-1H-pyrimidine-6-carboxylate Traditional Name: 2-(benzylthio)ethylammonium; orotate Formula: C14H17N3O4S MolecularWeight: 323.36748

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSCC[NH3+].C1=C(NC(=O)NC1=O)C(=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CSCC[NH3+].C1=C(NC(=O)NC1=O)C(=O)[O-]

InChI

InChI=1S/C9H13NS.C5H4N2O4/c10-6-7-11-8-9-4-2-1-3-5-9;8-3-1-2(4(9)10)6-5(11)7-3/h1-5H,6-8,10H2;1H,(H,9,10)(H2,6,7,8,11)