[(2R,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate

C41H60FN6O7P — CID 174043616

About [(2R,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate

[(2R,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate (PubChem CID 174043616) has the molecular formula C41H60FN6O7P and a molecular weight of 798.94 g/mol. Its IUPAC name is [(2R,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate
• PubChem CID: 174043616
• Molecular Formula: C41H60FN6O7P
• Molecular Weight: 798.94 g/mol
• Exact Mass: 798.42
• IUPAC Name: [(2R,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCC[C@@H](COP(=O)(O)OC[C@]1(C#N)C[C@@](O)(c2ccc3c(N)ncnn23)CO1)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C41H60FN6O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(52-26-34-22-33(25-43)23-35(42)24-34)27-54-56(50,51)55-30-40(29-44)28-41(49,31-53-40)38-21-20-37-39(45)46-32-47-48(37)38/h20-24,32,36,49H,2-19,26-28,30-31H2,1H3,(H,50,51)(H2,45,46,47)/t36-,40+,41-/m0/s1
• InChIKey: NJUKVPZHMXDOGN-AMXPEKHXSA-N
• XLogP: 8.95
• TPSA: 198.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.94
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate?

The IUPAC name of [(2R,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate (CID 174043616) is [(2R,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate.

What is the SMILES notation for [(2R,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate?

The canonical SMILES for [(2R,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCC[C@@H](COP(=O)(O)OC[C@]1(C#N)C[C@@](O)(c2ccc3c(N)ncnn23)CO1)OCc1cc(F)cc(C#N)c1.

What is the InChIKey of [(2R,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate?

The InChIKey is NJUKVPZHMXDOGN-AMXPEKHXSA-N. The full InChI is InChI=1S/C41H60FN6O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(52-26-34-22-33(25-43)23-35(42)24-34)27-54-56(50,51)55-30-40(29-44)28-41(49,31-53-40)38-21-20-37-39(45)46-32-47-48(37)38/h20-24,32,36,49H,2-19,26-28,30-31H2,1H3,(H,50,51)(H2,45,46,47)/t36-,40+,41-/m0/s1.

What are the key properties of [(2R,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate?

[(2R,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate has a molecular weight of 798.94 g/mol, XLogP of 8.95, 28 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate is sourced from PubChem (CID 174043616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).