[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate

C40H60F4N5O9P — CID 170091682

About [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate

[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate (PubChem CID 170091682) has the molecular formula C40H60F4N5O9P and a molecular weight of 861.91 g/mol. Its IUPAC name is [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate.

Molecular Properties

• Compound Name: [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate
• PubChem CID: 170091682
• Molecular Formula: C40H60F4N5O9P
• Molecular Weight: 861.91 g/mol
• Exact Mass: 861.41
• IUPAC Name: [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](OC#N)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12)OCc1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C40H60F4N5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-54-25-33(55-24-30-21-31(40(42,43)44)23-32(41)22-30)26-57-59(52,53)58-27-36(56-28-45)38(51)37(50)34-18-19-35-39(46)47-29-48-49(34)35/h18-19,21-23,29,33,36-38,50-51H,2-17,20,24-27H2,1H3,(H,52,53)(H2,46,47,48)/t33-,36-,37+,38-/m1/s1
• InChIKey: JWFUGLVGJYIOFP-PVJCVKCRSA-N
• XLogP: 8.73
• TPSA: 203.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.91
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate?

The IUPAC name of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate (CID 170091682) is [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate.

What is the SMILES notation for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate?

The canonical SMILES for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](OC#N)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12)OCc1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate?

The InChIKey is JWFUGLVGJYIOFP-PVJCVKCRSA-N. The full InChI is InChI=1S/C40H60F4N5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-54-25-33(55-24-30-21-31(40(42,43)44)23-32(41)22-30)26-57-59(52,53)58-27-36(56-28-45)38(51)37(50)34-18-19-35-39(46)47-29-48-49(34)35/h18-19,21-23,29,33,36-38,50-51H,2-17,20,24-27H2,1H3,(H,52,53)(H2,46,47,48)/t33-,36-,37+,38-/m1/s1.

What are the key properties of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate?

[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate has a molecular weight of 861.91 g/mol, XLogP of 8.73, 32 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate is sourced from PubChem (CID 170091682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).