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

C13H17F3N2O4S — CID 178008664

IUPAC(2R,3R,4S,5R)-6-ethyl-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
SMILESCCC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Sc1cncc(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N2O4S/c1-2-6-12(11(21)10(20)7(5-19)22-6)23-9-4-17-3-8(18-9)13(14,15)16/h3-4,6-7,10-12,19-21H,2,5H2,1H3/t6?,7-,10+,11+,12+/m1/s1
InChIKeyIIWAEFQLPSRTFT-BXAGKTGRSA-N
MW354.35 g/mol
LogP0.85
Rot. Bonds4

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

(2R,3R,4S,5R)-6-ethyl-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol (PubChem CID 178008664) has the molecular formula C13H17F3N2O4S and a molecular weight of 354.35 g/mol. Its IUPAC name is (2R,3R,4S,5R)-6-ethyl-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-6-ethyl-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
PubChem CID178008664
Molecular FormulaC13H17F3N2O4S
Molecular Weight354.35 g/mol
Exact Mass354.09
IUPAC Name(2R,3R,4S,5R)-6-ethyl-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol
SMILESCCC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Sc1cncc(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N2O4S/c1-2-6-12(11(21)10(20)7(5-19)22-6)23-9-4-17-3-8(18-9)13(14,15)16/h3-4,6-7,10-12,19-21H,2,5H2,1H3/t6?,7-,10+,11+,12+/m1/s1
InChIKeyIIWAEFQLPSRTFT-BXAGKTGRSA-N
XLogP0.85
TPSA95.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-6-ethyl-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-6-ethyl-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol (CID 178008664) is (2R,3R,4S,5R)-6-ethyl-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-6-ethyl-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-6-ethyl-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol is CCC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Sc1cncc(C(F)(F)F)n1.
What is the InChIKey of (2R,3R,4S,5R)-6-ethyl-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol?
The InChIKey is IIWAEFQLPSRTFT-BXAGKTGRSA-N. The full InChI is InChI=1S/C13H17F3N2O4S/c1-2-6-12(11(21)10(20)7(5-19)22-6)23-9-4-17-3-8(18-9)13(14,15)16/h3-4,6-7,10-12,19-21H,2,5H2,1H3/t6?,7-,10+,11+,12+/m1/s1.
What are the key properties of (2R,3R,4S,5R)-6-ethyl-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol?
(2R,3R,4S,5R)-6-ethyl-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol has a molecular weight of 354.35 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-6-ethyl-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]sulfanyloxane-3,4-diol is sourced from PubChem (CID 178008664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).