(2R,3R,4R,5R,6R)-6-ethoxy-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C13H18F3N3O5 — CID 167221782

IUPAC(2R,3R,4R,5R,6R)-6-ethoxy-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C13H18F3N3O5/c1-2-23-12-9(11(22)10(21)6(5-20)24-12)19-8-4-17-3-7(18-8)13(14,15)16/h3-4,6,9-12,20-22H,2,5H2,1H3,(H,18,19)/t6-,9-,10+,11-,12-/m1/s1
InChIKeyDLDFUJWSWHQPIR-UJDFUTJXSA-N
MW353.30 g/mol
LogP-0.25
Rot. Bonds5

About (2R,3R,4R,5R,6R)-6-ethoxy-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5R,6R)-6-ethoxy-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 167221782) has the molecular formula C13H18F3N3O5 and a molecular weight of 353.30 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-6-ethoxy-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-6-ethoxy-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID167221782
Molecular FormulaC13H18F3N3O5
Molecular Weight353.30 g/mol
Exact Mass353.12
IUPAC Name(2R,3R,4R,5R,6R)-6-ethoxy-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C13H18F3N3O5/c1-2-23-12-9(11(22)10(21)6(5-20)24-12)19-8-4-17-3-7(18-8)13(14,15)16/h3-4,6,9-12,20-22H,2,5H2,1H3,(H,18,19)/t6-,9-,10+,11-,12-/m1/s1
InChIKeyDLDFUJWSWHQPIR-UJDFUTJXSA-N
XLogP-0.25
TPSA116.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-6-ethoxy-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6R)-6-ethoxy-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 167221782) is (2R,3R,4R,5R,6R)-6-ethoxy-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6R)-6-ethoxy-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6R)-6-ethoxy-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is CCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of (2R,3R,4R,5R,6R)-6-ethoxy-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is DLDFUJWSWHQPIR-UJDFUTJXSA-N. The full InChI is InChI=1S/C13H18F3N3O5/c1-2-23-12-9(11(22)10(21)6(5-20)24-12)19-8-4-17-3-7(18-8)13(14,15)16/h3-4,6,9-12,20-22H,2,5H2,1H3,(H,18,19)/t6-,9-,10+,11-,12-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-6-ethoxy-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5R,6R)-6-ethoxy-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 353.30 g/mol, XLogP of -0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-6-ethoxy-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).