2-[[2-[carboxycarbonyl(ethyl)amino]-6-chloranyl-5-ethyl-pyrimidin-4-yl]amino]-2-oxidanylidene-ethanoic acid hydrate

Systemtic Name: 2-[[2-[carboxycarbonyl(ethyl)amino]-6-chloranyl-5-ethyl-pyrimidin-4-yl]amino]-2-oxidanylidene-ethanoic acid hydrate Openeye Name: 2-[[6-chloro-5-ethyl-2-[ethyl(oxalo)amino]pyrimidin-4-yl]amino]-2-oxo-acetic acid hydrate CAS Name: 2-[[6-chloro-5-ethyl-2-[ethyl(oxalo)amino]-4-pyrimidinyl]amino]-2-oxoacetic acid hydrate IUPAC Name: 2-[[6-chloro-5-ethyl-2-[ethyl(oxalo)amino]pyrimidin-4-yl]amino]-2-oxoacetic acid hydrate Traditional Name: 2-[[6-chloro-5-ethyl-2-[ethyl(oxalo)amino]pyrimidin-4-yl]amino]-2-keto-acetic acid hydrate Formula: C12H15ClN4O7 MolecularWeight: 362.7231

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(N=C(N=C1Cl)N(CC)C(=O)C(=O)O)NC(=O)C(=O)O.O

Isomeric SMILES

CCC1=C(N=C(N=C1Cl)N(CC)C(=O)C(=O)O)NC(=O)C(=O)O.O

InChI

InChI=1S/C12H13ClN4O6.H2O/c1-3-5-6(13)14-12(17(4-2)9(19)11(22)23)16-7(5)15-8(18)10(20)21;/h3-4H2,1-2H3,(H,20,21)(H,22,23)(H,14,15,16,18);1H2