(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

C13H18F3N3O5S — CID 167221860

IUPAC(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESOC[C@H]1O[C@H](OCCS)[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18F3N3O5S/c14-13(15,16)7-1-2-17-12(18-7)19-8-10(22)9(21)6(5-20)24-11(8)23-3-4-25/h1-2,6,8-11,20-22,25H,3-5H2,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1
InChIKeyHIIFGJCJKPWRKD-ZHVGPZTNSA-N
MW385.36 g/mol
LogP-0.34
Rot. Bonds6

About (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 167221860) has the molecular formula C13H18F3N3O5S and a molecular weight of 385.36 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID167221860
Molecular FormulaC13H18F3N3O5S
Molecular Weight385.36 g/mol
Exact Mass385.09
IUPAC Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESOC[C@H]1O[C@H](OCCS)[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18F3N3O5S/c14-13(15,16)7-1-2-17-12(18-7)19-8-10(22)9(21)6(5-20)24-11(8)23-3-4-25/h1-2,6,8-11,20-22,25H,3-5H2,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1
InChIKeyHIIFGJCJKPWRKD-ZHVGPZTNSA-N
XLogP-0.34
TPSA116.96 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 5-0.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180153
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180187
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180234
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 167408442
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167408480
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408535
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408654
(2R,3R,4R,5S)-5-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 168087400
(2R,3R,4R,5S)-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180198
(2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 166682093
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(oxiran-2-ylmethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221419
(2R,3R,4R,5R,6S)-2-(azidomethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221580

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 167221860) is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is OC[C@H]1O[C@H](OCCS)[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is HIIFGJCJKPWRKD-ZHVGPZTNSA-N. The full InChI is InChI=1S/C13H18F3N3O5S/c14-13(15,16)7-1-2-17-12(18-7)19-8-10(22)9(21)6(5-20)24-11(8)23-3-4-25/h1-2,6,8-11,20-22,25H,3-5H2,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 385.36 g/mol, XLogP of -0.34, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).