(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium

C12H13F3N3O4+ — CID 167448132

IUPAC(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium
SMILESOC[C@H]1OCC(C#[N+]c2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H13F3N3O4/c13-12(14,15)8-2-16-3-9(18-8)17-1-6-5-22-7(4-19)11(21)10(6)20/h2-3,6-7,10-11,19-21H,4-5H2/q+1/t6?,7-,10-,11+/m1/s1
InChIKeyTWMHWQPZNXDIAW-HAXMOODKSA-N
MW320.25 g/mol
LogP0.19
Rot. Bonds1

About (4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium

(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium (PubChem CID 167448132) has the molecular formula C12H13F3N3O4+ and a molecular weight of 320.25 g/mol. Its IUPAC name is (4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium.

Molecular Properties

Compound Name(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium
PubChem CID167448132
Molecular FormulaC12H13F3N3O4+
Molecular Weight320.25 g/mol
Exact Mass320.09
IUPAC Name(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium
SMILESOC[C@H]1OCC(C#[N+]c2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H13F3N3O4/c13-12(14,15)8-2-16-3-9(18-8)17-1-6-5-22-7(4-19)11(21)10(6)20/h2-3,6-7,10-11,19-21H,4-5H2/q+1/t6?,7-,10-,11+/m1/s1
InChIKeyTWMHWQPZNXDIAW-HAXMOODKSA-N
XLogP0.19
TPSA100.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 167222182
(2R,3R,4R)-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 167448159
2-Methyloxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 171558763
Ethane;2-ethyloxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 176953564
(4R,6S)-6-(difluoromethyl)-4-hydroxy-5-oxo-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium
CID 177015302
2-Methoxyethanol;2-(methoxymethyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 177015482
2-(3-Methylbut-1-ynyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 178007578
2-(Hydroxymethyl)-5-methyloxane-3,4-diol;6-methylpyrazin-2-amine
CID 178103683

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium?
The IUPAC name of (4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium (CID 167448132) is (4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium.
What is the SMILES notation for (4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium?
The canonical SMILES for (4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium is OC[C@H]1OCC(C#[N+]c2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium?
The InChIKey is TWMHWQPZNXDIAW-HAXMOODKSA-N. The full InChI is InChI=1S/C12H13F3N3O4/c13-12(14,15)8-2-16-3-9(18-8)17-1-6-5-22-7(4-19)11(21)10(6)20/h2-3,6-7,10-11,19-21H,4-5H2/q+1/t6?,7-,10-,11+/m1/s1.
What are the key properties of (4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium?
(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium has a molecular weight of 320.25 g/mol, XLogP of 0.19, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium is sourced from PubChem (CID 167448132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).