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

C14H17F3N6O4 — CID 167491362

IUPAC(2R,3R,4R,5S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESOCc1cn(C[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C14H17F3N6O4/c15-14(16,17)10-1-2-18-13(20-10)19-8-6-27-9(12(26)11(8)25)4-23-3-7(5-24)21-22-23/h1-3,8-9,11-12,24-26H,4-6H2,(H,18,19,20)/t8-,9+,11+,12-/m0/s1
InChIKeyHFOOFUURFXUALN-SPFNVWMYSA-N
MW390.32 g/mol
LogP-0.82
Rot. Bonds5

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

(2R,3R,4R,5S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 167491362) has the molecular formula C14H17F3N6O4 and a molecular weight of 390.32 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID167491362
Molecular FormulaC14H17F3N6O4
Molecular Weight390.32 g/mol
Exact Mass390.13
IUPAC Name(2R,3R,4R,5S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESOCc1cn(C[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C14H17F3N6O4/c15-14(16,17)10-1-2-18-13(20-10)19-8-6-27-9(12(26)11(8)25)4-23-3-7(5-24)21-22-23/h1-3,8-9,11-12,24-26H,4-6H2,(H,18,19,20)/t8-,9+,11+,12-/m0/s1
InChIKeyHFOOFUURFXUALN-SPFNVWMYSA-N
XLogP-0.82
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4R,5S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4R,5S)-2-[2-[2-[2-[2-[4-[[2-amino-3-[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180140
(2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 166682093
(2R,3R,4R,5R,6S)-6-prop-2-enoxy-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221398
(2E,3R,4R,5S)-2-(azidomethylidene)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221448
(2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-methyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol
CID 167221604
(2R,3R,4R,5S)-2-(azidomethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221605
(2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167222039
(2R,3R,4R,5S)-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167222040
(2R,3R,4R,5S)-2-[2-(2-aminoethoxy)ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408629
(2R,3R,4R,5S)-2-(aminomethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167447930
(2R,3R,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(4-trimethylsilyltriazol-1-yl)methyl]oxane-3,4-diol
CID 167491424
(2R,3R,4R,5S)-2-[2-[4-[[2-amino-3-[[1-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 168087294

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 167491362) is (2R,3R,4R,5S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is OCc1cn(C[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1.
What is the InChIKey of (2R,3R,4R,5S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is HFOOFUURFXUALN-SPFNVWMYSA-N. The full InChI is InChI=1S/C14H17F3N6O4/c15-14(16,17)10-1-2-18-13(20-10)19-8-6-27-9(12(26)11(8)25)4-23-3-7(5-24)21-22-23/h1-3,8-9,11-12,24-26H,4-6H2,(H,18,19,20)/t8-,9+,11+,12-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 390.32 g/mol, XLogP of -0.82, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167491362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).