OEL

(6R)-2,6-anhydro-3,4,5-trideoxy-6-[(2S)-2,3-dihydroxypropanoyl]-3-fluoro-5-[(2-methylpropanoyl)amino]-4-triaza-1,2-dien -2-ium-1-yl-L-gulonic acid

Created: 2015-01-12
Last modified:  2024-09-27

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Chemical Details

Formal Charge1
Atom Count45
Chiral Atom Count6
Bond Count45
Aromatic Bond Count0
2D diagram of OEL
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Chemical Component Summary

Name(6R)-2,6-anhydro-3,4,5-trideoxy-6-[(2S)-2,3-dihydroxypropanoyl]-3-fluoro-5-[(2-methylpropanoyl)amino]-4-triaza-1,2-dien -2-ium-1-yl-L-gulonic acid
Systematic Name (OpenEye OEToolkits)azanylidene-[(3R,4R,5S,6R)-2-[(2S)-2,3-bis(oxidanyl)propanoyl]-6-carboxy-5-fluoranyl-3-(2-methylpropanoylamino)oxan-4-y l]imino-azanium
FormulaC13 H20 F N4 O7
Molecular Weight363.319
TypeL-SACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC1C(\N=[N+]=[N@H])C(NC(=O)C(C)C)C(OC1C(=O)O)C(=O)C(O)CO
SMILESCACTVS3.385CC(C)C(=O)N[CH]1[CH](O[CH]([CH](F)[CH]1N=[N+]=N)C(O)=O)C(=O)[CH](O)CO
SMILESOpenEye OEToolkits1.7.6CC(C)C(=O)NC1C(C(C(OC1C(=O)C(CO)O)C(=O)O)F)N=[N+]=N
Canonical SMILESCACTVS3.385 CC(C)C(=O)N[C@H]1[C@@H](O[C@@H]([C@@H](F)[C@@H]1N=[N+]=N)C(O)=O)C(=O)[C@@H](O)CO
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)C(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1C(=O)[C@H](CO)O)C(=O)O)F)N=[N+]=N
InChIInChI1.03 InChI=1S/C13H19FN4O7/c1-4(2)12(22)16-8-7(17-18-15)6(14)10(13(23)24)25-11(8)9(21)5(20)3-19/h4-8,10-11,15,19-20H,3H2,1-2H3,(H-,16,22,23,24)/p+1/t5-,6-,7-,8+,10-,11+/m0/s1
InChIKeyInChI1.03 UFSBEYSJWUBWLQ-JAYUSQFOSA-O