(2R,3R,4S,5S)-2-(ethoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol

C13H17F3N2O4S — CID 178008572

IUPAC(2R,3R,4S,5S)-2-(ethoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol
SMILESCCOC[C@H]1OC[C@H](Sc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H17F3N2O4S/c1-2-21-5-7-10(19)11(20)8(6-22-7)23-12-17-4-3-9(18-12)13(14,15)16/h3-4,7-8,10-11,19-20H,2,5-6H2,1H3/t7-,8+,10+,11-/m1/s1
InChIKeyVNZPBSYZHXZLPF-YKDSUIRESA-N
MW354.35 g/mol
LogP1.11
Rot. Bonds5

About (2R,3R,4S,5S)-2-(ethoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol

(2R,3R,4S,5S)-2-(ethoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol (PubChem CID 178008572) has the molecular formula C13H17F3N2O4S and a molecular weight of 354.35 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(ethoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(ethoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol
PubChem CID178008572
Molecular FormulaC13H17F3N2O4S
Molecular Weight354.35 g/mol
Exact Mass354.09
IUPAC Name(2R,3R,4S,5S)-2-(ethoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol
SMILESCCOC[C@H]1OC[C@H](Sc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H17F3N2O4S/c1-2-21-5-7-10(19)11(20)8(6-22-7)23-12-17-4-3-9(18-12)13(14,15)16/h3-4,7-8,10-11,19-20H,2,5-6H2,1H3/t7-,8+,10+,11-/m1/s1
InChIKeyVNZPBSYZHXZLPF-YKDSUIRESA-N
XLogP1.11
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(ethoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(ethoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol (CID 178008572) is (2R,3R,4S,5S)-2-(ethoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(ethoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(ethoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol is CCOC[C@H]1OC[C@H](Sc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(ethoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol?
The InChIKey is VNZPBSYZHXZLPF-YKDSUIRESA-N. The full InChI is InChI=1S/C13H17F3N2O4S/c1-2-21-5-7-10(19)11(20)8(6-22-7)23-12-17-4-3-9(18-12)13(14,15)16/h3-4,7-8,10-11,19-20H,2,5-6H2,1H3/t7-,8+,10+,11-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-(ethoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol?
(2R,3R,4S,5S)-2-(ethoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol has a molecular weight of 354.35 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(ethoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol is sourced from PubChem (CID 178008572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).