(2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C11H16F2N4O7 — CID 90360377

IUPAC(2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](F)(C(=O)O)[C@@H](F)C1N=[N+]=[N-]
InChIInChI=1S/C11H16F2N4O7/c1-3(19)15-5-6(16-17-14)9(12)11(13,10(22)23)24-8(5)7(21)4(20)2-18/h4-9,18,20-21H,2H2,1H3,(H,15,19)(H,22,23)/t4-,5-,6?,7-,8?,9+,11-/m1/s1
InChIKeyWALCBWHVMFYBFE-XPAMZJCWSA-N
MW354.27 g/mol
LogP-1.63
Rot. Bonds6

About (2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 90360377) has the molecular formula C11H16F2N4O7 and a molecular weight of 354.27 g/mol. Its IUPAC name is (2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID90360377
Molecular FormulaC11H16F2N4O7
Molecular Weight354.27 g/mol
Exact Mass354.10
IUPAC Name(2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](F)(C(=O)O)[C@@H](F)C1N=[N+]=[N-]
InChIInChI=1S/C11H16F2N4O7/c1-3(19)15-5-6(16-17-14)9(12)11(13,10(22)23)24-8(5)7(21)4(20)2-18/h4-9,18,20-21H,2H2,1H3,(H,15,19)(H,22,23)/t4-,5-,6?,7-,8?,9+,11-/m1/s1
InChIKeyWALCBWHVMFYBFE-XPAMZJCWSA-N
XLogP-1.63
TPSA185.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 5-1.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 75576308
(2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14101566
methyl (2S,4R,5R)-5-acetamido-4-azido-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 134973404
methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118736817
(4R,5R,6R)-5-acetamido-2,3-difluoro-4-[5-(methoxymethyl)triazol-1-yl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 118933907
sodium;(2R,4S,5R)-4-azido-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methanolate;methyl (2R,4S,5R)-4-azido-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylate
CID 158129390
1-[(3R,4S,6R)-4-azido-5,6-difluoro-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]propan-2-one
CID 158259932
5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90360413
[(2S,3R,4R,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]-ethoxyphosphinic acid
CID 166677176
(4R,5R,6R)-5-acetamido-4-(4,5-diphenyltriazol-1-yl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 118933908
(2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5270784
5,5,5-trifluoropentyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118736922

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 90360377) is (2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](F)(C(=O)O)[C@@H](F)C1N=[N+]=[N-].
What is the InChIKey of (2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is WALCBWHVMFYBFE-XPAMZJCWSA-N. The full InChI is InChI=1S/C11H16F2N4O7/c1-3(19)15-5-6(16-17-14)9(12)11(13,10(22)23)24-8(5)7(21)4(20)2-18/h4-9,18,20-21H,2H2,1H3,(H,15,19)(H,22,23)/t4-,5-,6?,7-,8?,9+,11-/m1/s1.
What are the key properties of (2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 354.27 g/mol, XLogP of -1.63, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 90360377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).