[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate

C25H22FN5O6 — CID 166530967

About [(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate

[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 166530967) has the molecular formula C25H22FN5O6 and a molecular weight of 507.48 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
• PubChem CID: 166530967
• Molecular Formula: C25H22FN5O6
• Molecular Weight: 507.48 g/mol
• Exact Mass: 507.16
• IUPAC Name: [(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
• SMILES: C[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@@]1(O)c1cnc2c(N)ncnn12
• InChI: InChI=1S/C25H22FN5O6/c1-24(26)19(36-23(33)16-10-6-3-7-11-16)17(13-35-22(32)15-8-4-2-5-9-15)37-25(24,34)18-12-28-21-20(27)29-14-30-31(18)21/h2-12,14,17,19,34H,13H2,1H3,(H2,27,29,30)/t17-,19-,24-,25+/m1/s1
• InChIKey: WNZLHEXOZMJAQC-VWKIKIOWSA-N
• XLogP: 2.06
• TPSA: 151.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate (CID 166530967) is [(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate is C[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@@]1(O)c1cnc2c(N)ncnn12.

What is the InChIKey of [(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?

The InChIKey is WNZLHEXOZMJAQC-VWKIKIOWSA-N. The full InChI is InChI=1S/C25H22FN5O6/c1-24(26)19(36-23(33)16-10-6-3-7-11-16)17(13-35-22(32)15-8-4-2-5-9-15)37-25(24,34)18-12-28-21-20(27)29-14-30-31(18)21/h2-12,14,17,19,34H,13H2,1H3,(H2,27,29,30)/t17-,19-,24-,25+/m1/s1.

What are the key properties of [(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?

[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 507.48 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 166530967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).