[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 2-acetyloxy-3-methyl-pentanoate

Systemtic Name: [(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 2-acetyloxy-3-methyl-pentanoate Openeye Name: [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 2-acetoxy-3-methyl-pentanoate CAS Name: 2-acetyloxy-3-methylpentanoic acid [(2R,3S,4R,5R)-5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-oxolanyl]methyl ester IUPAC Name: [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-acetyloxy-3-methylpentanoate Traditional Name: 2-acetoxy-3-methyl-valeric acid [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ester Formula: C19H27N2O8+ MolecularWeight: 411.42628

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)OCC1C(C(C(O1)[N+]2=CC=CC(=C2)C(=O)N)O)O)OC(=O)C

Isomeric SMILES

CCC(C)C(C(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)[N+]2=CC=CC(=C2)C(=O)N)O)O)OC(=O)C

InChI

InChI=1S/C19H26N2O8/c1-4-10(2)16(28-11(3)22)19(26)27-9-13-14(23)15(24)18(29-13)21-7-5-6-12(8-21)17(20)25/h5-8,10,13-16,18,23-24H,4,9H2,1-3H3,(H-,20,25)/p+1/t10?,13-,14-,15-,16?,18-/m1/s1