(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol

C12H15F3N2O5 — CID 171558767

IUPAC(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
SMILESC[C@H]1O[C@H](CO)[C@H](Oc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H15F3N2O5/c1-5-9(19)10(20)11(6(4-18)21-5)22-8-3-16-2-7(17-8)12(13,14)15/h2-3,5-6,9-11,18-20H,4H2,1H3/t5-,6-,9+,10+,11+/m1/s1
InChIKeyHMMLCKKFTSESOB-DBTXQKCHSA-N
MW324.26 g/mol
LogP-0.26
Rot. Bonds3

About (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol

(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol (PubChem CID 171558767) has the molecular formula C12H15F3N2O5 and a molecular weight of 324.26 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
PubChem CID171558767
Molecular FormulaC12H15F3N2O5
Molecular Weight324.26 g/mol
Exact Mass324.09
IUPAC Name(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
SMILESC[C@H]1O[C@H](CO)[C@H](Oc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H15F3N2O5/c1-5-9(19)10(20)11(6(4-18)21-5)22-8-3-16-2-7(17-8)12(13,14)15/h2-3,5-6,9-11,18-20H,4H2,1H3/t5-,6-,9+,10+,11+/m1/s1
InChIKeyHMMLCKKFTSESOB-DBTXQKCHSA-N
XLogP-0.26
TPSA104.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171556571
(2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171556703
ethane;6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol;propane
CID 171556949
(2R,3S,4S,5S)-5-[6-(fluoromethyl)pyrazin-2-yl]oxy-2-(hydroxymethyl)-1-methylpiperidine-3,4-diol
CID 171557128
(2R,3S,4S,5S)-2-(hydroxymethyl)-1-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol
CID 171557324
(2R,3R,4S,5S)-2-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171557582
(2R,3R,4S,5S)-2-(pyrazin-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171557655
[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 171557835
(3S,4S,5S)-1-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol
CID 171557903
(2R,3R,4S,5R,6R)-2-methyl-6-(pyrazin-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171558456
[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
CID 171558669
(2R,3S,4S,5S)-5-[6-(difluoromethyl)pyrazin-2-yl]oxy-2-(hydroxymethyl)-1-methylpiperidine-3,4-diol
CID 171558685

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol (CID 171558767) is (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol is C[C@H]1O[C@H](CO)[C@H](Oc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The InChIKey is HMMLCKKFTSESOB-DBTXQKCHSA-N. The full InChI is InChI=1S/C12H15F3N2O5/c1-5-9(19)10(20)11(6(4-18)21-5)22-8-3-16-2-7(17-8)12(13,14)15/h2-3,5-6,9-11,18-20H,4H2,1H3/t5-,6-,9+,10+,11+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol has a molecular weight of 324.26 g/mol, XLogP of -0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 171558767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).