5-[3-pyridin-2-yl-6-(5-sulfofuran-2-yl)-1,2,4-triazin-5-yl]furan-2-sulfonic acid; sodium; hydrate

Systemtic Name: 5-[3-pyridin-2-yl-6-(5-sulfofuran-2-yl)-1,2,4-triazin-5-yl]furan-2-sulfonic acid; sodium; hydrate Openeye Name: 5-[3-(2-pyridyl)-6-(5-sulfo-2-furyl)-1,2,4-triazin-5-yl]furan-2-sulfonic acid; sodium; hydrate CAS Name: 5-[3-(2-pyridinyl)-6-(5-sulfo-2-furanyl)-1,2,4-triazin-5-yl]-2-furansulfonic acid; sodium; hydrate IUPAC Name: 5-[3-pyridin-2-yl-6-(5-sulfofuran-2-yl)-1,2,4-triazin-5-yl]furan-2-sulfonic acid; sodium; hydrate Traditional Name: 5-[3-(2-pyridyl)-6-(5-sulfo-2-furyl)-1,2,4-triazin-5-yl]furan-2-sulfonic acid; sodium; hydrate Formula: C16H12N4NaO9S2 MolecularWeight: 491.40765

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(O3)S(=O)(=O)O)C4=CC=C(O4)S(=O)(=O)O.O.[Na]

Isomeric SMILES

C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(O3)S(=O)(=O)O)C4=CC=C(O4)S(=O)(=O)O.O.[Na]

InChI

InChI=1S/C16H10N4O8S2.Na.H2O/c21-29(22,23)12-6-4-10(27-12)14-15(11-5-7-13(28-11)30(24,25)26)19-20-16(18-14)9-3-1-2-8-17-9;;/h1-8H,(H,21,22,23)(H,24,25,26);;1H2