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

C11H13F3N2O4S — CID 171558901

IUPAC(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
SMILESOC[C@H]1OC[C@H](Sc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H13F3N2O4S/c12-11(13,14)7-1-15-2-8(16-7)21-6-4-20-5(3-17)9(18)10(6)19/h1-2,5-6,9-10,17-19H,3-4H2/t5-,6+,9+,10-/m1/s1
InChIKeySYDSGCQKKANVOB-OFLNYADTSA-N
MW326.30 g/mol
LogP0.07
Rot. Bonds3

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

(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol (PubChem CID 171558901) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
PubChem CID171558901
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Name(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
SMILESOC[C@H]1OC[C@H](Sc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H13F3N2O4S/c12-11(13,14)7-1-15-2-8(16-7)21-6-4-20-5(3-17)9(18)10(6)19/h1-2,5-6,9-10,17-19H,3-4H2/t5-,6+,9+,10-/m1/s1
InChIKeySYDSGCQKKANVOB-OFLNYADTSA-N
XLogP0.07
TPSA95.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfonyloxane-3,4-diol
CID 171557312
(2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
CID 171557507
Ethane;2-ethyloxane-3,4-diol;[6-(trifluoromethyl)pyrazin-2-yl] thiohypofluorite
CID 171558295
(2R,3R,4S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
CID 178007649
(2R,3R,4S)-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfonyloxane-3,4-diol
CID 178007798
(3S,4S,5R)-6-ethyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
CID 178007882
2-Propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfinyloxane-3,4-diol
CID 178008109
(2R,3R,4S)-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
CID 178008304
(2R,3R,4S,5R)-6-ethyl-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
CID 178008664
(2R,3R,4S,5S)-2-(propan-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
CID 178008670
2-[(3-Methylpyrazin-2-yl)sulfanylmethyl]oxolane-3,4-diol
CID 140470071

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol (CID 171558901) is (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol is OC[C@H]1OC[C@H](Sc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol?
The InChIKey is SYDSGCQKKANVOB-OFLNYADTSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c12-11(13,14)7-1-15-2-8(16-7)21-6-4-20-5(3-17)9(18)10(6)19/h1-2,5-6,9-10,17-19H,3-4H2/t5-,6+,9+,10-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol?
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol has a molecular weight of 326.30 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol is sourced from PubChem (CID 171558901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).