[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-[(E)-octadec-9-enoxy]propyl] hydrogen phosphate

C41H56FN6O9P — CID 167002077

About [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-[(E)-octadec-9-enoxy]propyl] hydrogen phosphate

[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-[(E)-octadec-9-enoxy]propyl] hydrogen phosphate (PubChem CID 167002077) has the molecular formula C41H56FN6O9P and a molecular weight of 826.90 g/mol. Its IUPAC name is [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-[(E)-octadec-9-enoxy]propyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-[(E)-octadec-9-enoxy]propyl] hydrogen phosphate
• PubChem CID: 167002077
• Molecular Formula: C41H56FN6O9P
• Molecular Weight: 826.90 g/mol
• Exact Mass: 826.38
• IUPAC Name: [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-[(E)-octadec-9-enoxy]propyl] hydrogen phosphate
• SMILES: CCCCCCCC/C=C/CCCCCCCCOC[C@H](COP(=O)(O)OC1[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1ccc(C#N)cc1F
• InChI: InChI=1S/C41H56FN6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-53-26-32(54-25-31-19-18-30(24-43)23-33(31)42)27-55-58(51,52)57-37-36-41(37,50)39(49)40(28-44,56-36)35-21-20-34-38(45)46-29-47-48(34)35/h9-10,18-21,23,29,32,36-37,39,49-50H,2-8,11-17,22,25-27H2,1H3,(H,51,52)(H2,45,46,47)/b10-9+/t32-,36-,37?,39+,40+,41+/m1/s1
• InChIKey: SZGGBYZORJCJAL-HXRFCCOISA-N
• XLogP: 6.69
• TPSA: 227.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.90
LogP ≤ 5	6.69
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-[(E)-octadec-9-enoxy]propyl] hydrogen phosphate?

The IUPAC name of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-[(E)-octadec-9-enoxy]propyl] hydrogen phosphate (CID 167002077) is [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-[(E)-octadec-9-enoxy]propyl] hydrogen phosphate.

What is the SMILES notation for [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-[(E)-octadec-9-enoxy]propyl] hydrogen phosphate?

The canonical SMILES for [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-[(E)-octadec-9-enoxy]propyl] hydrogen phosphate is CCCCCCCC/C=C/CCCCCCCCOC[C@H](COP(=O)(O)OC1[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1ccc(C#N)cc1F.

What is the InChIKey of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-[(E)-octadec-9-enoxy]propyl] hydrogen phosphate?

The InChIKey is SZGGBYZORJCJAL-HXRFCCOISA-N. The full InChI is InChI=1S/C41H56FN6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-53-26-32(54-25-31-19-18-30(24-43)23-33(31)42)27-55-58(51,52)57-37-36-41(37,50)39(49)40(28-44,56-36)35-21-20-34-38(45)46-29-47-48(34)35/h9-10,18-21,23,29,32,36-37,39,49-50H,2-8,11-17,22,25-27H2,1H3,(H,51,52)(H2,45,46,47)/b10-9+/t32-,36-,37?,39+,40+,41+/m1/s1.

What are the key properties of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-[(E)-octadec-9-enoxy]propyl] hydrogen phosphate?

[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-[(E)-octadec-9-enoxy]propyl] hydrogen phosphate has a molecular weight of 826.90 g/mol, XLogP of 6.69, 27 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-[(E)-octadec-9-enoxy]propyl] hydrogen phosphate is sourced from PubChem (CID 167002077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).