[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate

C37H57N8O7P — CID 167002291

About [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate

[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 167002291) has the molecular formula C37H57N8O7P and a molecular weight of 756.89 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 167002291
• Molecular Formula: C37H57N8O7P
• Molecular Weight: 756.89 g/mol
• Exact Mass: 756.41
• IUPAC Name: [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)C[C@@H]1O)n1cnc(C#N)c1
• InChI: InChI=1S/C37H57N8O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-49-24-31(44-23-30(22-38)42-29-44)25-50-53(47,48)51-26-34-33(46)21-37(27-39,52-34)35-19-18-32-36(40)41-28-43-45(32)35/h18-19,23,28-29,31,33-34,46H,2-17,20-21,24-26H2,1H3,(H,47,48)(H2,40,41,43)/t31-,33+,34-,37+/m1/s1
• InChIKey: UATOXHBZOWLSKG-CKFAICSYSA-N
• XLogP: 6.90
• TPSA: 216.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.89
LogP ≤ 5	6.90
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 [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate (CID 167002291) is [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate.

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

The canonical SMILES for [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)C[C@@H]1O)n1cnc(C#N)c1.

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

The InChIKey is UATOXHBZOWLSKG-CKFAICSYSA-N. The full InChI is InChI=1S/C37H57N8O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-49-24-31(44-23-30(22-38)42-29-44)25-50-53(47,48)51-26-34-33(46)21-37(27-39,52-34)35-19-18-32-36(40)41-28-43-45(32)35/h18-19,23,28-29,31,33-34,46H,2-17,20-21,24-26H2,1H3,(H,47,48)(H2,40,41,43)/t31-,33+,34-,37+/m1/s1.

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

[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 756.89 g/mol, XLogP of 6.90, 27 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 167002291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).