(2S,3R,4S,5R,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol

C6H14N2O4 — CID 125028687

IUPAC(2S,3R,4S,5R,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol
SMILESNC[C@@H]1O[C@H](O)[C@H](N)[C@H](O)[C@H]1O
InChIInChI=1S/C6H14N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,9-11H,1,7-8H2/t2-,3+,4-,5-,6-/m0/s1
InChIKeySQTHUUHOUPJYLK-GNFDWLABSA-N
MW178.19 g/mol
LogP-3.29
Rot. Bonds1

About (2S,3R,4S,5R,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol

(2S,3R,4S,5R,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol (PubChem CID 125028687) has the molecular formula C6H14N2O4 and a molecular weight of 178.19 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol
PubChem CID125028687
Molecular FormulaC6H14N2O4
Molecular Weight178.19 g/mol
Exact Mass178.10
IUPAC Name(2S,3R,4S,5R,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol
SMILESNC[C@@H]1O[C@H](O)[C@H](N)[C@H](O)[C@H]1O
InChIInChI=1S/C6H14N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,9-11H,1,7-8H2/t2-,3+,4-,5-,6-/m0/s1
InChIKeySQTHUUHOUPJYLK-GNFDWLABSA-N
XLogP-3.29
TPSA121.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 5-3.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-5-fluorooxane-2,4-diol
CID 156619017
(3R,4R,5R,6S)-6-(aminomethyl)oxane-2,3,4,5-tetrol
CID 71299265
actinium;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 58582833
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfane
CID 174539806
(2S,3R,5R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;hydrochloride
CID 159661735
(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,4S,5R,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol (CID 125028687) is (2S,3R,4S,5R,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol is NC[C@@H]1O[C@H](O)[C@H](N)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol?
The InChIKey is SQTHUUHOUPJYLK-GNFDWLABSA-N. The full InChI is InChI=1S/C6H14N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,9-11H,1,7-8H2/t2-,3+,4-,5-,6-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol?
(2S,3R,4S,5R,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol has a molecular weight of 178.19 g/mol, XLogP of -3.29, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol is sourced from PubChem (CID 125028687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).