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

C37H52FN6O9P — CID 167002111

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

[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-tetradecoxypropyl] hydrogen phosphate (PubChem CID 167002111) has the molecular formula C37H52FN6O9P and a molecular weight of 774.83 g/mol. Its IUPAC name is [(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-tetradecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-tetradecoxypropyl] hydrogen phosphate
• PubChem CID: 167002111
• Molecular Formula: C37H52FN6O9P
• Molecular Weight: 774.83 g/mol
• Exact Mass: 774.35
• IUPAC Name: [(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-tetradecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C37H52FN6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-49-22-30(50-21-28-17-27(20-39)18-29(38)19-28)23-51-54(47,48)52-24-32-34(45)35(46)37(25-40,53-32)33-15-14-31-36(41)42-26-43-44(31)33/h14-15,17-19,26,30,32,34-35,45-46H,2-13,16,21-24H2,1H3,(H,47,48)(H2,41,42,43)/t30-,32?,34-,35-,37+/m1/s1
• InChIKey: PLDYKNOQVZFBRF-NHVKEWRMSA-N
• XLogP: 5.60
• TPSA: 227.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.83
LogP ≤ 5	5.60
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 [(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-tetradecoxypropyl] hydrogen phosphate?

The IUPAC name of [(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-tetradecoxypropyl] hydrogen phosphate (CID 167002111) is [(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-tetradecoxypropyl] hydrogen phosphate.

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

The canonical SMILES for [(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-tetradecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C#N)c1.

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

The InChIKey is PLDYKNOQVZFBRF-NHVKEWRMSA-N. The full InChI is InChI=1S/C37H52FN6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-49-22-30(50-21-28-17-27(20-39)18-29(38)19-28)23-51-54(47,48)52-24-32-34(45)35(46)37(25-40,53-32)33-15-14-31-36(41)42-26-43-44(31)33/h14-15,17-19,26,30,32,34-35,45-46H,2-13,16,21-24H2,1H3,(H,47,48)(H2,41,42,43)/t30-,32?,34-,35-,37+/m1/s1.

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

[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-tetradecoxypropyl] hydrogen phosphate has a molecular weight of 774.83 g/mol, XLogP of 5.60, 25 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-tetradecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 167002111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).