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3,7-dihydropurine-2,6-dione; pyridine-3-carboxylate

3,7-dihydropurine-2,6-dione; pyridine-3-carboxylate

Systemtic Name:3,7-dihydropurine-2,6-dione; pyridine-3-carboxylate
Openeye Name:3,7-dihydropurine-2,6-dione; pyridine-3-carboxylate
CAS Name:3,7-dihydropurine-2,6-dione; 3-pyridinecarboxylate
IUPAC Name:3,7-dihydropurine-2,6-dione; pyridine-3-carboxylate
Traditional Name:nicotinate; xanthine
Formula: C11H8N5O4-
MolecularWeight: 274.21232
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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CN=C1)C(=O)[O-].C1=NC2=C(N1)C(=O)NC(=O)N2


Isomeric SMILES

C1=CC(=CN=C1)C(=O)[O-].C1=NC2=C(N1)C(=O)NC(=O)N2


InChI

InChI=1S/C6H5NO2.C5H4N4O2/c8-6(9)5-2-1-3-7-4-5;10-4-2-3(7-1-6-2)8-5(11)9-4/h1-4H,(H,8,9);1H,(H3,6,7,8,9,10,11)/p-1


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