[(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

C44H65N6O9P — CID 167477802

About [(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

[(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 167477802) has the molecular formula C44H65N6O9P and a molecular weight of 853.01 g/mol. Its IUPAC name is [(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 167477802
• Molecular Formula: C44H65N6O9P
• Molecular Weight: 853.01 g/mol
• Exact Mass: 852.46
• IUPAC Name: [(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1[C@]2(O)C[C@H](c3ccc4c(N)ncnn34)O[C@]12C#N)OCc1ccc(C#N)c(OC(C)C)c1
• InChI: InChI=1S/C44H65N6O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-54-29-36(55-28-34-20-21-35(27-45)39(25-34)57-33(2)3)30-56-60(52,53)59-42-43(51)26-40(58-44(42,43)31-46)37-22-23-38-41(47)48-32-49-50(37)38/h20-23,25,32-33,36,40,42,51H,4-19,24,26,28-30H2,1-3H3,(H,52,53)(H2,47,48,49)/t36-,40-,42?,43-,44-/m1/s1
• InChIKey: UOLHAEZVEVWPSL-PLPCXHCKSA-N
• XLogP: 8.80
• TPSA: 216.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.01
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	3
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 [(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 167477802) is [(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

What is the SMILES notation for [(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The canonical SMILES for [(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1[C@]2(O)C[C@H](c3ccc4c(N)ncnn34)O[C@]12C#N)OCc1ccc(C#N)c(OC(C)C)c1.

What is the InChIKey of [(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The InChIKey is UOLHAEZVEVWPSL-PLPCXHCKSA-N. The full InChI is InChI=1S/C44H65N6O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-54-29-36(55-28-34-20-21-35(27-45)39(25-34)57-33(2)3)30-56-60(52,53)59-42-43(51)26-40(58-44(42,43)31-46)37-22-23-38-41(47)48-32-49-50(37)38/h20-23,25,32-33,36,40,42,51H,4-19,24,26,28-30H2,1-3H3,(H,52,53)(H2,47,48,49)/t36-,40-,42?,43-,44-/m1/s1.

What are the key properties of [(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

[(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 853.01 g/mol, XLogP of 8.80, 30 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 167477802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).