(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxolane-3,4-diol

C13H17F3N2O4 — CID 71732467

IUPAC(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxolane-3,4-diol
SMILESCC(C)c1cc(C(F)(F)F)nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C13H17F3N2O4/c1-5(2)6-3-8(13(14,15)16)18-12(17-6)11-10(21)9(20)7(4-19)22-11/h3,5,7,9-11,19-21H,4H2,1-2H3/t7-,9-,10-,11-/m1/s1
InChIKeyVWQSOKNFFJJGDM-QCNRFFRDSA-N
MW322.28 g/mol
LogP0.77
Rot. Bonds3

About (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxolane-3,4-diol

(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxolane-3,4-diol (PubChem CID 71732467) has the molecular formula C13H17F3N2O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxolane-3,4-diol
PubChem CID71732467
Molecular FormulaC13H17F3N2O4
Molecular Weight322.28 g/mol
Exact Mass322.11
IUPAC Name(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxolane-3,4-diol
SMILESCC(C)c1cc(C(F)(F)F)nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C13H17F3N2O4/c1-5(2)6-3-8(13(14,15)16)18-12(17-6)11-10(21)9(20)7(4-19)22-11/h3,5,7,9-11,19-21H,4H2,1-2H3/t7-,9-,10-,11-/m1/s1
InChIKeyVWQSOKNFFJJGDM-QCNRFFRDSA-N
XLogP0.77
TPSA95.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(beta-D-Ribofuranosyl)-4-(pentafluoroethyl)pyrimidine
CID 71732375
2-(beta-D-Ribofuranosyl)-4-phenyl-6-(trifluoromethyl)pyrimidine
CID 71732378
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxolane-3,4-diol
CID 71732466
(1R)-1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)ethane-1,2-diol
CID 59618051
1-(4-Methyl-6-propan-2-ylpyrimidin-2-yl)ethane-1,2-diol
CID 59618329
(1S)-1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)ethane-1,2-diol
CID 59618342

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxolane-3,4-diol (CID 71732467) is (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxolane-3,4-diol is CC(C)c1cc(C(F)(F)F)nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxolane-3,4-diol?
The InChIKey is VWQSOKNFFJJGDM-QCNRFFRDSA-N. The full InChI is InChI=1S/C13H17F3N2O4/c1-5(2)6-3-8(13(14,15)16)18-12(17-6)11-10(21)9(20)7(4-19)22-11/h3,5,7,9-11,19-21H,4H2,1-2H3/t7-,9-,10-,11-/m1/s1.
What are the key properties of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxolane-3,4-diol?
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxolane-3,4-diol has a molecular weight of 322.28 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxolane-3,4-diol is sourced from PubChem (CID 71732467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).