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

C12H15F3N2O5 — CID 171557206

IUPAC(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyoxane-3,4-diol
SMILESC[C@H]1O[C@H](CO)[C@H](Oc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H15F3N2O5/c1-5-8(19)9(20)10(6(4-18)21-5)22-11-16-3-2-7(17-11)12(13,14)15/h2-3,5-6,8-10,18-20H,4H2,1H3/t5-,6-,8+,9+,10+/m1/s1
InChIKeyFKSYDIUKEIGEAJ-IWSQBXEPSA-N
MW324.26 g/mol
LogP-0.26
Rot. Bonds3

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

(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyoxane-3,4-diol (PubChem CID 171557206) has the molecular formula C12H15F3N2O5 and a molecular weight of 324.26 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyoxane-3,4-diol
PubChem CID171557206
Molecular FormulaC12H15F3N2O5
Molecular Weight324.26 g/mol
Exact Mass324.09
IUPAC Name(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyoxane-3,4-diol
SMILESC[C@H]1O[C@H](CO)[C@H](Oc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H15F3N2O5/c1-5-8(19)9(20)10(6(4-18)21-5)22-11-16-3-2-7(17-11)12(13,14)15/h2-3,5-6,8-10,18-20H,4H2,1H3/t5-,6-,8+,9+,10+/m1/s1
InChIKeyFKSYDIUKEIGEAJ-IWSQBXEPSA-N
XLogP-0.26
TPSA104.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 5-0.26
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,6R)-6-(hydroxymethyl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyoxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyoxane-3,4-diol (CID 171557206) is (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyoxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyoxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyoxane-3,4-diol is C[C@H]1O[C@H](CO)[C@H](Oc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyoxane-3,4-diol?
The InChIKey is FKSYDIUKEIGEAJ-IWSQBXEPSA-N. The full InChI is InChI=1S/C12H15F3N2O5/c1-5-8(19)9(20)10(6(4-18)21-5)22-11-16-3-2-7(17-11)12(13,14)15/h2-3,5-6,8-10,18-20H,4H2,1H3/t5-,6-,8+,9+,10+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyoxane-3,4-diol?
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyoxane-3,4-diol has a molecular weight of 324.26 g/mol, XLogP of -0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 171557206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).