8-ethyl-5-oxidanylidene-2-piperazin-1-yl-pyrido[2,3-d]pyrimidine-6-carboxylate; iron(3+)

Systemtic Name: 8-ethyl-5-oxidanylidene-2-piperazin-1-yl-pyrido[2,3-d]pyrimidine-6-carboxylate; iron(3+) Openeye Name: ferric 8-ethyl-5-oxo-2-piperazin-1-yl-pyrido[2,3-d]pyrimidine-6-carboxylate CAS Name: 8-ethyl-5-oxo-2-(1-piperazinyl)-6-pyrido[2,3-d]pyrimidinecarboxylate; iron(3+) IUPAC Name: 8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylate; iron(3+) Traditional Name: ferric 8-ethyl-5-keto-2-piperazino-pyrido[2,3-d]pyrimidine-6-carboxylate Formula: C42H48FeN15O9 MolecularWeight: 962.77062

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCNCC3)C(=O)[O-].CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCNCC3)C(=O)[O-].CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCNCC3)C(=O)[O-].[Fe+3]

Isomeric SMILES

CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCNCC3)C(=O)[O-].CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCNCC3)C(=O)[O-].CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCNCC3)C(=O)[O-].[Fe+3]

InChI

InChI=1S/3C14H17N5O3.Fe/c3*1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19;/h3*7-8,15H,2-6H2,1H3,(H,21,22);/q;;;+3/p-3