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

C11H17FNO7+ — CID 137348855

IUPAC(2S,3R,4R,5R)-3-acetamido-2-[(2S)-2,3-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]1C[C@H](O)CO
InChIInChI=1S/C11H16FNO7/c1-4(15)13-8-6(2-5(16)3-14)20-10(11(18)19)7(12)9(8)17/h5-9,14,16-17H,2-3H2,1H3,(H-,13,15,18,19)/p+1/t5-,6-,7+,8-,9-/m0/s1
InChIKeyDFROFKMCNZKOFD-PQFOHKHZSA-O
MW294.26 g/mol
LogP-2.49
Rot. Bonds5

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

(2S,3R,4R,5R)-3-acetamido-2-[(2S)-2,3-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid (PubChem CID 137348855) has the molecular formula C11H17FNO7+ and a molecular weight of 294.26 g/mol. Its IUPAC name is (2S,3R,4R,5R)-3-acetamido-2-[(2S)-2,3-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5R)-3-acetamido-2-[(2S)-2,3-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid
PubChem CID137348855
Molecular FormulaC11H17FNO7+
Molecular Weight294.26 g/mol
Exact Mass294.10
IUPAC Name(2S,3R,4R,5R)-3-acetamido-2-[(2S)-2,3-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]1C[C@H](O)CO
InChIInChI=1S/C11H16FNO7/c1-4(15)13-8-6(2-5(16)3-14)20-10(11(18)19)7(12)9(8)17/h5-9,14,16-17H,2-3H2,1H3,(H-,13,15,18,19)/p+1/t5-,6-,7+,8-,9-/m0/s1
InChIKeyDFROFKMCNZKOFD-PQFOHKHZSA-O
XLogP-2.49
TPSA138.39 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 5-2.49
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 (2S,3R,4R,5R)-3-acetamido-2-[(2S)-2,3-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid?
The IUPAC name of (2S,3R,4R,5R)-3-acetamido-2-[(2S)-2,3-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid (CID 137348855) is (2S,3R,4R,5R)-3-acetamido-2-[(2S)-2,3-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,5R)-3-acetamido-2-[(2S)-2,3-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5R)-3-acetamido-2-[(2S)-2,3-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]1C[C@H](O)CO.
What is the InChIKey of (2S,3R,4R,5R)-3-acetamido-2-[(2S)-2,3-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid?
The InChIKey is DFROFKMCNZKOFD-PQFOHKHZSA-O. The full InChI is InChI=1S/C11H16FNO7/c1-4(15)13-8-6(2-5(16)3-14)20-10(11(18)19)7(12)9(8)17/h5-9,14,16-17H,2-3H2,1H3,(H-,13,15,18,19)/p+1/t5-,6-,7+,8-,9-/m0/s1.
What are the key properties of (2S,3R,4R,5R)-3-acetamido-2-[(2S)-2,3-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid?
(2S,3R,4R,5R)-3-acetamido-2-[(2S)-2,3-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 -2.49, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-3-acetamido-2-[(2S)-2,3-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid is sourced from PubChem (CID 137348855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).