[(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]-3-pentadecoxypropyl] hydrogen phosphate

C38H54FN6O7P — CID 170094063

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]-3-pentadecoxypropyl] 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]-3-pentadecoxypropyl] hydrogen phosphate (PubChem CID 170094063) has the molecular formula C38H54FN6O7P and a molecular weight of 756.86 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]-3-pentadecoxypropyl] 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]-3-pentadecoxypropyl] hydrogen phosphate
• PubChem CID: 170094063
• Molecular Formula: C38H54FN6O7P
• Molecular Weight: 756.86 g/mol
• Exact Mass: 756.38
• 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]-3-pentadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCOC[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/C38H54FN6O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-48-25-34(49-24-31-20-30(23-40)21-32(39)22-31)27-51-53(46,47)50-26-33-17-18-38(28-41,52-33)36-16-15-35-37(42)43-29-44-45(35)36/h15-16,20-22,29,33-34H,2-14,17-19,24-27H2,1H3,(H,46,47)(H2,42,43,44)/t33-,34+,38-/m0/s1
• InChIKey: JOYOETRRQXYPQE-ITNZDWJRSA-N
• XLogP: 8.05
• TPSA: 187.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.86
LogP ≤ 5	8.05
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 [(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]-3-pentadecoxypropyl] 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]-3-pentadecoxypropyl] hydrogen phosphate (CID 170094063) 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]-3-pentadecoxypropyl] 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]-3-pentadecoxypropyl] 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]-3-pentadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCOC[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]-3-pentadecoxypropyl] hydrogen phosphate?

The InChIKey is JOYOETRRQXYPQE-ITNZDWJRSA-N. The full InChI is InChI=1S/C38H54FN6O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-48-25-34(49-24-31-20-30(23-40)21-32(39)22-31)27-51-53(46,47)50-26-33-17-18-38(28-41,52-33)36-16-15-35-37(42)43-29-44-45(35)36/h15-16,20-22,29,33-34H,2-14,17-19,24-27H2,1H3,(H,46,47)(H2,42,43,44)/t33-,34+,38-/m0/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]-3-pentadecoxypropyl] 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]-3-pentadecoxypropyl] hydrogen phosphate has a molecular weight of 756.86 g/mol, XLogP of 8.05, 26 rotatable bonds, 2 hydrogen bond donors, and 12 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]-3-pentadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 170094063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).