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

C36H48F6N12O10 — CID 174153924

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

(2R,3R,4R,5S)-2-[2-[4-[[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]-2-methylpropoxy]methyl]triazol-1-yl]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 174153924) has the molecular formula C36H48F6N12O10 and a molecular weight of 922.84 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[2-[4-[[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]-2-methylpropoxy]methyl]triazol-1-yl]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-2-[2-[4-[[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]-2-methylpropoxy]methyl]triazol-1-yl]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
• PubChem CID: 174153924
• Molecular Formula: C36H48F6N12O10
• Molecular Weight: 922.84 g/mol
• Exact Mass: 922.35
• IUPAC Name: (2R,3R,4R,5S)-2-[2-[4-[[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]-2-methylpropoxy]methyl]triazol-1-yl]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
• SMILES: CC(COCc1cn(CCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1)COCc1cn(CCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1
• InChI: InChI=1S/C36H48F6N12O10/c1-20(12-61-14-21-10-53(51-49-21)6-8-59-18-25-31(57)29(55)23(16-63-25)45-33-43-4-2-27(47-33)35(37,38)39)13-62-15-22-11-54(52-50-22)7-9-60-19-26-32(58)30(56)24(17-64-26)46-34-44-5-3-28(48-34)36(40,41)42/h2-5,10-11,20,23-26,29-32,55-58H,6-9,12-19H2,1H3,(H,43,45,47)(H,44,46,48)/t23-,24-,25+,26+,29+,30+,31-,32-/m0/s1
• InChIKey: IMGOFVUVAGVQIA-NMLNCEJOSA-N
• XLogP: 0.09
• TPSA: 273.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.84
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[2-[4-[[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]-2-methylpropoxy]methyl]triazol-1-yl]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?

The IUPAC name of (2R,3R,4R,5S)-2-[2-[4-[[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]-2-methylpropoxy]methyl]triazol-1-yl]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 174153924) is (2R,3R,4R,5S)-2-[2-[4-[[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]-2-methylpropoxy]methyl]triazol-1-yl]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

What is the SMILES notation for (2R,3R,4R,5S)-2-[2-[4-[[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]-2-methylpropoxy]methyl]triazol-1-yl]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?

The canonical SMILES for (2R,3R,4R,5S)-2-[2-[4-[[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]-2-methylpropoxy]methyl]triazol-1-yl]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is CC(COCc1cn(CCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1)COCc1cn(CCOC[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-[2-[4-[[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]-2-methylpropoxy]methyl]triazol-1-yl]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?

The InChIKey is IMGOFVUVAGVQIA-NMLNCEJOSA-N. The full InChI is InChI=1S/C36H48F6N12O10/c1-20(12-61-14-21-10-53(51-49-21)6-8-59-18-25-31(57)29(55)23(16-63-25)45-33-43-4-2-27(47-33)35(37,38)39)13-62-15-22-11-54(52-50-22)7-9-60-19-26-32(58)30(56)24(17-64-26)46-34-44-5-3-28(48-34)36(40,41)42/h2-5,10-11,20,23-26,29-32,55-58H,6-9,12-19H2,1H3,(H,43,45,47)(H,44,46,48)/t23-,24-,25+,26+,29+,30+,31-,32-/m0/s1.

What are the key properties of (2R,3R,4R,5S)-2-[2-[4-[[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]-2-methylpropoxy]methyl]triazol-1-yl]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?

(2R,3R,4R,5S)-2-[2-[4-[[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]-2-methylpropoxy]methyl]triazol-1-yl]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 922.84 g/mol, XLogP of 0.09, 22 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-2-[2-[4-[[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]-2-methylpropoxy]methyl]triazol-1-yl]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 174153924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).