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

C39H52FN6O6P — CID 167057333

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

[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadec-4-ynyl] hydrogen phosphate (PubChem CID 167057333) has the molecular formula C39H52FN6O6P and a molecular weight of 750.85 g/mol. Its IUPAC name is [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadec-4-ynyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadec-4-ynyl] hydrogen phosphate
• PubChem CID: 167057333
• Molecular Formula: C39H52FN6O6P
• Molecular Weight: 750.85 g/mol
• Exact Mass: 750.37
• IUPAC Name: [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadec-4-ynyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCC#CC[C@H](COP(=O)(O)OC[C@@H]1CC[C@](C#N)(c2ccc3c(N)ncnn23)O1)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C39H52FN6O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34(49-26-32-22-31(25-41)23-33(40)24-32)27-50-53(47,48)51-28-35-20-21-39(29-42,52-35)37-19-18-36-38(43)44-30-45-46(36)37/h18-19,22-24,30,34-35H,2-14,17,20-21,26-28H2,1H3,(H,47,48)(H2,43,44,45)/t34-,35+,39+/m1/s1
• InChIKey: IDACRHXZVYQQCN-VPFJVHJXSA-N
• XLogP: 8.42
• TPSA: 178.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.85
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadec-4-ynyl] hydrogen phosphate (CID 167057333) is [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadec-4-ynyl] hydrogen phosphate.

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

The canonical SMILES for [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadec-4-ynyl] hydrogen phosphate is CCCCCCCCCCCCCCC#CC[C@H](COP(=O)(O)OC[C@@H]1CC[C@](C#N)(c2ccc3c(N)ncnn23)O1)OCc1cc(F)cc(C#N)c1.

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

The InChIKey is IDACRHXZVYQQCN-VPFJVHJXSA-N. The full InChI is InChI=1S/C39H52FN6O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34(49-26-32-22-31(25-41)23-33(40)24-32)27-50-53(47,48)51-28-35-20-21-39(29-42,52-35)37-19-18-36-38(43)44-30-45-46(36)37/h18-19,22-24,30,34-35H,2-14,17,20-21,26-28H2,1H3,(H,47,48)(H2,43,44,45)/t34-,35+,39+/m1/s1.

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

[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadec-4-ynyl] hydrogen phosphate has a molecular weight of 750.85 g/mol, XLogP of 8.42, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadec-4-ynyl] hydrogen phosphate is sourced from PubChem (CID 167057333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).