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

C12H16F3N3O5 — CID 165180122

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
SMILESCOc1cc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)nc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O5/c1-22-8-2-7(17-11(18-8)12(13,14)15)16-5-4-23-6(3-19)10(21)9(5)20/h2,5-6,9-10,19-21H,3-4H2,1H3,(H,16,17,18)/t5-,6+,9+,10-/m0/s1
InChIKeyDRQCVLUCZSEXST-ZRVLKLQWSA-N
MW339.27 g/mol
LogP-0.60
Rot. Bonds4

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

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol (PubChem CID 165180122) has the molecular formula C12H16F3N3O5 and a molecular weight of 339.27 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
PubChem CID165180122
Molecular FormulaC12H16F3N3O5
Molecular Weight339.27 g/mol
Exact Mass339.10
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
SMILESCOc1cc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)nc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O5/c1-22-8-2-7(17-11(18-8)12(13,14)15)16-5-4-23-6(3-19)10(21)9(5)20/h2,5-6,9-10,19-21H,3-4H2,1H3,(H,16,17,18)/t5-,6+,9+,10-/m0/s1
InChIKeyDRQCVLUCZSEXST-ZRVLKLQWSA-N
XLogP-0.60
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 ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol (CID 165180122) is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol is COc1cc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)nc(C(F)(F)F)n1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The InChIKey is DRQCVLUCZSEXST-ZRVLKLQWSA-N. The full InChI is InChI=1S/C12H16F3N3O5/c1-22-8-2-7(17-11(18-8)12(13,14)15)16-5-4-23-6(3-19)10(21)9(5)20/h2,5-6,9-10,19-21H,3-4H2,1H3,(H,16,17,18)/t5-,6+,9+,10-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol has a molecular weight of 339.27 g/mol, XLogP of -0.60, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 165180122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).