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

C12H16FNO5 — CID 171384019

IUPAC(3R,4S,5S,6R)-2-(4-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(Nc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H16FNO5/c13-6-1-3-7(4-2-6)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
InChIKeyFDZNUEUIZPIJEN-OZRWLHRGSA-N
MW273.26 g/mol
LogP-0.96
Rot. Bonds3

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

(3R,4S,5S,6R)-2-(4-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 171384019) has the molecular formula C12H16FNO5 and a molecular weight of 273.26 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-(4-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-(4-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID171384019
Molecular FormulaC12H16FNO5
Molecular Weight273.26 g/mol
Exact Mass273.10
IUPAC Name(3R,4S,5S,6R)-2-(4-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(Nc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H16FNO5/c13-6-1-3-7(4-2-6)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
InChIKeyFDZNUEUIZPIJEN-OZRWLHRGSA-N
XLogP-0.96
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-(4-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-(4-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 171384019) is (3R,4S,5S,6R)-2-(4-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-(4-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-(4-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1OC(Nc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2-(4-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is FDZNUEUIZPIJEN-OZRWLHRGSA-N. The full InChI is InChI=1S/C12H16FNO5/c13-6-1-3-7(4-2-6)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 (3R,4S,5S,6R)-2-(4-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5S,6R)-2-(4-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 (3R,4S,5S,6R)-2-(4-fluoroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 171384019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).