(2R,3R,4R,5R)-3-acetamido-2-[(1R,2R)-1,2-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid

C11H17FNO7+ — CID 137348860

IUPAC(2R,3R,4R,5R)-3-acetamido-2-[(1R,2R)-1,2-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@@H](F)C(C(=O)O)=[O+][C@H]1[C@H](O)[C@@H](C)O
InChIInChI=1S/C11H16FNO7/c1-3(14)7(16)10-6(13-4(2)15)8(17)5(12)9(20-10)11(18)19/h3,5-8,10,14,16-17H,1-2H3,(H-,13,15,18,19)/p+1/t3-,5-,6-,7-,8+,10-/m1/s1
InChIKeyDTEWGJXDNGDFKL-IHBVAVKPSA-O
MW294.26 g/mol
LogP-2.50
Rot. Bonds4

About (2R,3R,4R,5R)-3-acetamido-2-[(1R,2R)-1,2-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid

(2R,3R,4R,5R)-3-acetamido-2-[(1R,2R)-1,2-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid (PubChem CID 137348860) has the molecular formula C11H17FNO7+ and a molecular weight of 294.26 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3-acetamido-2-[(1R,2R)-1,2-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5R)-3-acetamido-2-[(1R,2R)-1,2-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid
PubChem CID137348860
Molecular FormulaC11H17FNO7+
Molecular Weight294.26 g/mol
Exact Mass294.10
IUPAC Name(2R,3R,4R,5R)-3-acetamido-2-[(1R,2R)-1,2-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@@H](F)C(C(=O)O)=[O+][C@H]1[C@H](O)[C@@H](C)O
InChIInChI=1S/C11H16FNO7/c1-3(14)7(16)10-6(13-4(2)15)8(17)5(12)9(20-10)11(18)19/h3,5-8,10,14,16-17H,1-2H3,(H-,13,15,18,19)/p+1/t3-,5-,6-,7-,8+,10-/m1/s1
InChIKeyDTEWGJXDNGDFKL-IHBVAVKPSA-O
XLogP-2.50
TPSA138.39 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 5-2.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-3-acetamido-2-[(1R,2R)-1,2-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid?
The IUPAC name of (2R,3R,4R,5R)-3-acetamido-2-[(1R,2R)-1,2-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid (CID 137348860) is (2R,3R,4R,5R)-3-acetamido-2-[(1R,2R)-1,2-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5R)-3-acetamido-2-[(1R,2R)-1,2-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5R)-3-acetamido-2-[(1R,2R)-1,2-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid is CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)C(C(=O)O)=[O+][C@H]1[C@H](O)[C@@H](C)O.
What is the InChIKey of (2R,3R,4R,5R)-3-acetamido-2-[(1R,2R)-1,2-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid?
The InChIKey is DTEWGJXDNGDFKL-IHBVAVKPSA-O. The full InChI is InChI=1S/C11H16FNO7/c1-3(14)7(16)10-6(13-4(2)15)8(17)5(12)9(20-10)11(18)19/h3,5-8,10,14,16-17H,1-2H3,(H-,13,15,18,19)/p+1/t3-,5-,6-,7-,8+,10-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-3-acetamido-2-[(1R,2R)-1,2-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid?
(2R,3R,4R,5R)-3-acetamido-2-[(1R,2R)-1,2-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid has a molecular weight of 294.26 g/mol, XLogP of -2.50, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-3-acetamido-2-[(1R,2R)-1,2-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid is sourced from PubChem (CID 137348860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).