(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-5-fluorooxane-2,4-diol

C6H13FN2O3 — CID 156619017

IUPAC(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-5-fluorooxane-2,4-diol
SMILESNC[C@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1F
InChIInChI=1S/C6H13FN2O3/c7-3-2(1-8)12-6(11)4(9)5(3)10/h2-6,10-11H,1,8-9H2/t2-,3-,4-,5+,6+/m1/s1
InChIKeyACEKWFAHJXCKEH-TVIMKVIFSA-N
MW180.18 g/mol
LogP-2.31
Rot. Bonds1

About (2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-5-fluorooxane-2,4-diol

(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-5-fluorooxane-2,4-diol (PubChem CID 156619017) has the molecular formula C6H13FN2O3 and a molecular weight of 180.18 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-5-fluorooxane-2,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-5-fluorooxane-2,4-diol
PubChem CID156619017
Molecular FormulaC6H13FN2O3
Molecular Weight180.18 g/mol
Exact Mass180.09
IUPAC Name(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-5-fluorooxane-2,4-diol
SMILESNC[C@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1F
InChIInChI=1S/C6H13FN2O3/c7-3-2(1-8)12-6(11)4(9)5(3)10/h2-6,10-11H,1,8-9H2/t2-,3-,4-,5+,6+/m1/s1
InChIKeyACEKWFAHJXCKEH-TVIMKVIFSA-N
XLogP-2.31
TPSA101.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 5-2.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,4S,5R,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol
CID 125028687
(2R,3S,4S,5R)-3-amino-5-(hydroxymethyl)oxolane-2,4-diol
CID 55288704
(2R,5R)-5-(aminomethyl)oxolane-2,3,4-triol
CID 89194762
(2R,3R,4S,5R,6S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 7568496
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 162091299
(4R,5R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 58456000
(5S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 67457513
(2S,3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 6551011
(3R,4R,5R,6S)-6-(aminomethyl)oxane-2,3,4,5-tetrol
CID 71299265
(2S,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolane-2,3-diol
CID 66649258
(3S,4S,5R)-4-(18F)fluoro-5-(hydroxymethyl)oxolane-2,3-diol
CID 71475417
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;hydrofluoride
CID 139962183

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-5-fluorooxane-2,4-diol?
The IUPAC name of (2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-5-fluorooxane-2,4-diol (CID 156619017) is (2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-5-fluorooxane-2,4-diol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-5-fluorooxane-2,4-diol?
The canonical SMILES for (2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-5-fluorooxane-2,4-diol is NC[C@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1F.
What is the InChIKey of (2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-5-fluorooxane-2,4-diol?
The InChIKey is ACEKWFAHJXCKEH-TVIMKVIFSA-N. The full InChI is InChI=1S/C6H13FN2O3/c7-3-2(1-8)12-6(11)4(9)5(3)10/h2-6,10-11H,1,8-9H2/t2-,3-,4-,5+,6+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-5-fluorooxane-2,4-diol?
(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-5-fluorooxane-2,4-diol has a molecular weight of 180.18 g/mol, XLogP of -2.31, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-5-fluorooxane-2,4-diol is sourced from PubChem (CID 156619017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).