[(1R,3R,5S,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate

C45H67FN5O8P — CID 174083597

About [(1R,3R,5S,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate

[(1R,3R,5S,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate (PubChem CID 174083597) has the molecular formula C45H67FN5O8P and a molecular weight of 856.03 g/mol. Its IUPAC name is [(1R,3R,5S,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,3R,5S,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate
• PubChem CID: 174083597
• Molecular Formula: C45H67FN5O8P
• Molecular Weight: 856.03 g/mol
• Exact Mass: 855.47
• IUPAC Name: [(1R,3R,5S,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC1[C@@]2(C)O[C@@H](c3ccc4c(N)ncnn34)[C@@H]3OC(C)(C)O[C@@]132)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C45H67FN5O8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-36(54-30-34-26-33(29-47)27-35(46)28-34)31-55-60(52,53)58-42-44(4)45(42)40(57-43(2,3)59-45)39(56-44)37-24-25-38-41(48)49-32-50-51(37)38/h24-28,32,36,39-40,42H,5-23,30-31H2,1-4H3,(H,52,53)(H2,48,49,50)/t36-,39+,40+,42?,44-,45-/m1/s1
• InChIKey: KYQCZUVIDPHJBF-FBAGSLBCSA-N
• XLogP: 10.58
• TPSA: 172.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.03
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	2
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 [(1R,3R,5S,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate?

The IUPAC name of [(1R,3R,5S,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate (CID 174083597) is [(1R,3R,5S,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate.

What is the SMILES notation for [(1R,3R,5S,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate?

The canonical SMILES for [(1R,3R,5S,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC1[C@@]2(C)O[C@@H](c3ccc4c(N)ncnn34)[C@@H]3OC(C)(C)O[C@@]132)OCc1cc(F)cc(C#N)c1.

What is the InChIKey of [(1R,3R,5S,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate?

The InChIKey is KYQCZUVIDPHJBF-FBAGSLBCSA-N. The full InChI is InChI=1S/C45H67FN5O8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-36(54-30-34-26-33(29-47)27-35(46)28-34)31-55-60(52,53)58-42-44(4)45(42)40(57-43(2,3)59-45)39(56-44)37-24-25-38-41(48)49-32-50-51(37)38/h24-28,32,36,39-40,42H,5-23,30-31H2,1-4H3,(H,52,53)(H2,48,49,50)/t36-,39+,40+,42?,44-,45-/m1/s1.

What are the key properties of [(1R,3R,5S,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate?

[(1R,3R,5S,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate has a molecular weight of 856.03 g/mol, XLogP of 10.58, 28 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,5S,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate is sourced from PubChem (CID 174083597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).