(2R,3R,4R,5S)-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

C13H15F3N6O3 — CID 167222040

IUPAC(2R,3R,4R,5S)-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2nccc(C(F)(F)F)n2)CO[C@@H]1Cn1ccnn1
InChIInChI=1S/C13H15F3N6O3/c14-13(15,16)9-1-2-17-12(20-9)19-7-6-25-8(11(24)10(7)23)5-22-4-3-18-21-22/h1-4,7-8,10-11,23-24H,5-6H2,(H,17,19,20)/t7-,8+,10+,11-/m0/s1
InChIKeyRMUNBCIQKYXFEF-URPMGSGRSA-N
MW360.30 g/mol
LogP-0.31
Rot. Bonds4

About (2R,3R,4R,5S)-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 167222040) has the molecular formula C13H15F3N6O3 and a molecular weight of 360.30 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID167222040
Molecular FormulaC13H15F3N6O3
Molecular Weight360.30 g/mol
Exact Mass360.12
IUPAC Name(2R,3R,4R,5S)-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2nccc(C(F)(F)F)n2)CO[C@@H]1Cn1ccnn1
InChIInChI=1S/C13H15F3N6O3/c14-13(15,16)9-1-2-17-12(20-9)19-7-6-25-8(11(24)10(7)23)5-22-4-3-18-21-22/h1-4,7-8,10-11,23-24H,5-6H2,(H,17,19,20)/t7-,8+,10+,11-/m0/s1
InChIKeyRMUNBCIQKYXFEF-URPMGSGRSA-N
XLogP-0.31
TPSA118.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 167222040) is (2R,3R,4R,5S)-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Nc2nccc(C(F)(F)F)n2)CO[C@@H]1Cn1ccnn1.
What is the InChIKey of (2R,3R,4R,5S)-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is RMUNBCIQKYXFEF-URPMGSGRSA-N. The full InChI is InChI=1S/C13H15F3N6O3/c14-13(15,16)9-1-2-17-12(20-9)19-7-6-25-8(11(24)10(7)23)5-22-4-3-18-21-22/h1-4,7-8,10-11,23-24H,5-6H2,(H,17,19,20)/t7-,8+,10+,11-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 360.30 g/mol, XLogP of -0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167222040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).