aluminum 2-[1,7-dimethyl-2,6-bis(oxidanylidene)purin-3-yl]ethanoate

Systemtic Name: aluminum 2-[1,7-dimethyl-2,6-bis(oxidanylidene)purin-3-yl]ethanoate Openeye Name: aluminum 2-(1,7-dimethyl-2,6-dioxo-purin-3-yl)acetate CAS Name: aluminum 2-(1,7-dimethyl-2,6-dioxo-3-purinyl)acetate IUPAC Name: aluminum 2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate Traditional Name: aluminum 2-(2,6-diketo-1,7-dimethyl-purin-3-yl)acetate Formula: C27H27AlN12O12 MolecularWeight: 738.558018

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2CC(=O)[O-])C.CN1C=NC2=C1C(=O)N(C(=O)N2CC(=O)[O-])C.CN1C=NC2=C1C(=O)N(C(=O)N2CC(=O)[O-])C.[Al+3]

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2CC(=O)[O-])C.CN1C=NC2=C1C(=O)N(C(=O)N2CC(=O)[O-])C.CN1C=NC2=C1C(=O)N(C(=O)N2CC(=O)[O-])C.[Al+3]

InChI

InChI=1S/3C9H10N4O4.Al/c3*1-11-4-10-7-6(11)8(16)12(2)9(17)13(7)3-5(14)15;/h3*4H,3H2,1-2H3,(H,14,15);/q;;;+3/p-3