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

C12H16F3N3O5 — CID 167408654

IUPAC(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O5/c1-22-10-7(9(21)8(20)5(4-19)23-10)18-11-16-3-2-6(17-11)12(13,14)15/h2-3,5,7-10,19-21H,4H2,1H3,(H,16,17,18)/t5-,7-,8+,9-,10+/m1/s1
InChIKeyMYBGIYJDQDGIJJ-HOQQJHGQSA-N
MW339.27 g/mol
LogP-0.64
Rot. Bonds4

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

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 167408654) has the molecular formula C12H16F3N3O5 and a molecular weight of 339.27 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID167408654
Molecular FormulaC12H16F3N3O5
Molecular Weight339.27 g/mol
Exact Mass339.10
IUPAC Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O5/c1-22-10-7(9(21)8(20)5(4-19)23-10)18-11-16-3-2-6(17-11)12(13,14)15/h2-3,5,7-10,19-21H,4H2,1H3,(H,16,17,18)/t5-,7-,8+,9-,10+/m1/s1
InChIKeyMYBGIYJDQDGIJJ-HOQQJHGQSA-N
XLogP-0.64
TPSA116.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 167408654) is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-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-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is MYBGIYJDQDGIJJ-HOQQJHGQSA-N. The full InChI is InChI=1S/C12H16F3N3O5/c1-22-10-7(9(21)8(20)5(4-19)23-10)18-11-16-3-2-6(17-11)12(13,14)15/h2-3,5,7-10,19-21H,4H2,1H3,(H,16,17,18)/t5-,7-,8+,9-,10+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 339.27 g/mol, XLogP of -0.64, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167408654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).