(2R,3S,4S,5S,6R)-2-(3-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol

C₁₂H₁₆FNO₅ — CID 139061045

About (2R,3S,4S,5S,6R)-2-(3-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-(3-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 139061045) has the molecular formula C₁₂H₁₆FNO₅ and a molecular weight of 273.26 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-(3-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5S,6R)-2-(3-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 139061045
• Molecular Formula: C₁₂H₁₆FNO₅
• Molecular Weight: 273.26 g/mol
• Exact Mass: 273.10
• IUPAC Name: (2R,3S,4S,5S,6R)-2-(3-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@@H](Nc2cccc(F)c2)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C12H16FNO5/c13-6-2-1-3-7(4-6)14-12-11(18)10(17)9(16)8(5-15)19-12/h1-4,8-12,14-18H,5H2/t8-,9-,10+,11+,12-/m1/s1
• InChIKey: NQEHJZGJAMTDCU-LDMBFOFVSA-N
• XLogP: -0.96
• TPSA: 102.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	273.26
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-(3-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5S,6R)-2-(3-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 139061045) is (2R,3S,4S,5S,6R)-2-(3-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5S,6R)-2-(3-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5S,6R)-2-(3-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Nc2cccc(F)c2)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,3S,4S,5S,6R)-2-(3-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is NQEHJZGJAMTDCU-LDMBFOFVSA-N. The full InChI is InChI=1S/C12H16FNO5/c13-6-2-1-3-7(4-6)14-12-11(18)10(17)9(16)8(5-15)19-12/h1-4,8-12,14-18H,5H2/t8-,9-,10+,11+,12-/m1/s1.

What are the key properties of (2R,3S,4S,5S,6R)-2-(3-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3S,4S,5S,6R)-2-(3-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 273.26 g/mol, XLogP of -0.96, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5S,6R)-2-(3-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 139061045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139061045 — identifiers, structure, computed properties (public domain)

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