(2R,3R,4S,5R,6R)-6-[[1-[3-(2-hydroxyethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol

C23H27F3N6O6 — CID 169227613

About (2R,3R,4S,5R,6R)-6-[[1-[3-(2-hydroxyethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol

(2R,3R,4S,5R,6R)-6-[[1-[3-(2-hydroxyethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 169227613) has the molecular formula C23H27F3N6O6 and a molecular weight of 540.50 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-[[1-[3-(2-hydroxyethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-6-[[1-[3-(2-hydroxyethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 169227613
• Molecular Formula: C23H27F3N6O6
• Molecular Weight: 540.50 g/mol
• Exact Mass: 540.19
• IUPAC Name: (2R,3R,4S,5R,6R)-6-[[1-[3-(2-hydroxyethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: CO[C@@H]1[C@@H](n2cc(-c3ccc(F)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cn(C2(CCO)COC2)nn1
• InChI: InChI=1S/C23H27F3N6O6/c1-36-22-16(6-12-7-32(30-27-12)23(4-5-33)10-37-11-23)38-17(9-34)21(35)20(22)31-8-15(28-29-31)13-2-3-14(24)19(26)18(13)25/h2-3,7-8,16-17,20-22,33-35H,4-6,9-11H2,1H3/t16-,17-,20+,21+,22+/m1/s1
• InChIKey: ZRAMBERLZRGVNN-MLMGXCOMSA-N
• XLogP: -0.02
• TPSA: 149.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.50
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-6-[[1-[3-(2-hydroxyethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The IUPAC name of (2R,3R,4S,5R,6R)-6-[[1-[3-(2-hydroxyethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 169227613) is (2R,3R,4S,5R,6R)-6-[[1-[3-(2-hydroxyethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-6-[[1-[3-(2-hydroxyethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The canonical SMILES for (2R,3R,4S,5R,6R)-6-[[1-[3-(2-hydroxyethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3ccc(F)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cn(C2(CCO)COC2)nn1.

What is the InChIKey of (2R,3R,4S,5R,6R)-6-[[1-[3-(2-hydroxyethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The InChIKey is ZRAMBERLZRGVNN-MLMGXCOMSA-N. The full InChI is InChI=1S/C23H27F3N6O6/c1-36-22-16(6-12-7-32(30-27-12)23(4-5-33)10-37-11-23)38-17(9-34)21(35)20(22)31-8-15(28-29-31)13-2-3-14(24)19(26)18(13)25/h2-3,7-8,16-17,20-22,33-35H,4-6,9-11H2,1H3/t16-,17-,20+,21+,22+/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-6-[[1-[3-(2-hydroxyethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol?

(2R,3R,4S,5R,6R)-6-[[1-[3-(2-hydroxyethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 540.50 g/mol, XLogP of -0.02, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-6-[[1-[3-(2-hydroxyethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 169227613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).