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

C41H60FN6O9P — CID 167477875

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

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(5-cyano-2-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 167477875) has the molecular formula C41H60FN6O9P and a molecular weight of 830.94 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(5-cyano-2-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(5-cyano-2-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 167477875
• Molecular Formula: C41H60FN6O9P
• Molecular Weight: 830.94 g/mol
• Exact Mass: 830.41
• IUPAC Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(5-cyano-2-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(C#N)ccc1F
• InChI: InChI=1S/C41H60FN6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-53-26-33(54-25-32-23-31(24-43)18-19-34(32)42)27-55-58(51,52)56-29-41(28-44)39(50)37(49)38(57-41)35-20-21-36-40(45)46-30-47-48(35)36/h18-21,23,30,33,37-39,49-50H,2-17,22,25-27,29H2,1H3,(H,51,52)(H2,45,46,47)/t33-,37+,38+,39+,41-/m1/s1
• InChIKey: GOKAVTDXOABIQG-ABHUAMCQSA-N
• XLogP: 7.37
• TPSA: 227.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.94
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(5-cyano-2-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 167477875) is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(5-cyano-2-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

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

The canonical SMILES for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(5-cyano-2-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(C#N)ccc1F.

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

The InChIKey is GOKAVTDXOABIQG-ABHUAMCQSA-N. The full InChI is InChI=1S/C41H60FN6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-53-26-33(54-25-32-23-31(24-43)18-19-34(32)42)27-55-58(51,52)56-29-41(28-44)39(50)37(49)38(57-41)35-20-21-36-40(45)46-30-47-48(35)36/h18-21,23,30,33,37-39,49-50H,2-17,22,25-27,29H2,1H3,(H,51,52)(H2,45,46,47)/t33-,37+,38+,39+,41-/m1/s1.

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

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(5-cyano-2-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 830.94 g/mol, XLogP of 7.37, 29 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(5-cyano-2-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 167477875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).