(2S,3S,4S,5R,6R)-6-[7-tert-butyl-6-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

Systemtic Name: (2S,3S,4S,5R,6R)-6-[7-tert-butyl-6-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid Openeye Name: (2S,3S,4S,5R,6R)-6-[7-tert-butyl-6-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid CAS Name: (2S,3S,4S,5R,6R)-6-[7-tert-butyl-6-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl]-3,4,5-trihydroxy-2-oxanecarboxylic acid IUPAC Name: (2S,3S,4S,5R,6R)-6-[7-tert-butyl-6-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid Traditional Name: (2S,3S,4S,5R,6R)-6-[7-tert-butyl-6-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid Formula: C26H31FN7O7+ MolecularWeight: 572.565443

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NC=N1)COC2=N[N+]3=C(C=C2C(C)(C)C)N(N=C3C4=CC=CC=C4F)C5C(C(C(C(O5)C(=O)O)O)O)O

Isomeric SMILES

CCN1C(=NC=N1)COC2=N[N+]3=C(C=C2C(C)(C)C)N(N=C3C4=CC=CC=C4F)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

InChI

InChI=1S/C26H30FN7O7/c1-5-32-16(28-12-29-32)11-40-23-14(26(2,3)4)10-17-33(31-23)22(13-8-6-7-9-15(13)27)30-34(17)24-20(37)18(35)19(36)21(41-24)25(38)39/h6-10,12,18-21,24,35-37H,5,11H2,1-4H3/p+1/t18-,19-,20+,21-,24+/m0/s1