[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[(2R)-2-[[4-[18-[(2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propoxy]octadecan-4-yl]phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxymethyl]-5-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate

C86H131F3N10O19P2 — CID 167002220

About [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[(2R)-2-[[4-[18-[(2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propoxy]octadecan-4-yl]phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxymethyl]-5-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[(2R)-2-[[4-[18-[(2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propoxy]octadecan-4-yl]phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxymethyl]-5-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate (PubChem CID 167002220) has the molecular formula C86H131F3N10O19P2 and a molecular weight of 1727.99 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[(2R)-2-[[4-[18-[(2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propoxy]octadecan-4-yl]phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxymethyl]-5-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[(2R)-2-[[4-[18-[(2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propoxy]octadecan-4-yl]phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxymethyl]-5-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate
• PubChem CID: 167002220
• Molecular Formula: C86H131F3N10O19P2
• Molecular Weight: 1727.99 g/mol
• Exact Mass: 1726.90
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[(2R)-2-[[4-[18-[(2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propoxy]octadecan-4-yl]phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxymethyl]-5-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1OC(=O)C(C)C)OCc1ccc(C(CCC)CCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]2O[C@@](/C=N/C)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O)OCc2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C86H131F3N10O19P2/c1-6-8-9-10-11-12-13-14-15-16-18-21-24-27-30-33-49-108-53-69(56-113-120(106,107)115-58-74-78(116-83(103)63(3)4)80(102)84(59-90,118-74)75-47-45-71-81(91)94-61-96-98(71)75)110-51-64-37-41-67(42-38-64)66(35-7-2)36-32-29-26-23-20-17-19-22-25-28-31-34-50-109-54-70(111-52-65-39-43-68(44-40-65)86(87,88)89)55-112-119(104,105)114-57-73-77(100)79(101)85(117-73,60-93-5)76-48-46-72-82(92)95-62-97-99(72)76/h37-48,60-63,66,69-70,73-74,77-80,100-102H,6-36,49-58H2,1-5H3,(H,104,105)(H,106,107)(H2,91,94,96)(H2,92,95,97)/b93-60+/t66?,69-,70-,73-,74-,77-,78-,79-,80-,84+,85+/m1/s1
• InChIKey: WWVRCJGAEDEBTH-UKFKYFAASA-N
• XLogP: 16.41
• TPSA: 402.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 62
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1727.99
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[(2R)-2-[[4-[18-[(2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propoxy]octadecan-4-yl]phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxymethyl]-5-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[(2R)-2-[[4-[18-[(2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propoxy]octadecan-4-yl]phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxymethyl]-5-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate (CID 167002220) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[(2R)-2-[[4-[18-[(2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propoxy]octadecan-4-yl]phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxymethyl]-5-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[(2R)-2-[[4-[18-[(2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propoxy]octadecan-4-yl]phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxymethyl]-5-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[(2R)-2-[[4-[18-[(2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propoxy]octadecan-4-yl]phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxymethyl]-5-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1OC(=O)C(C)C)OCc1ccc(C(CCC)CCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]2O[C@@](/C=N/C)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O)OCc2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[(2R)-2-[[4-[18-[(2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propoxy]octadecan-4-yl]phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxymethyl]-5-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate?

The InChIKey is WWVRCJGAEDEBTH-UKFKYFAASA-N. The full InChI is InChI=1S/C86H131F3N10O19P2/c1-6-8-9-10-11-12-13-14-15-16-18-21-24-27-30-33-49-108-53-69(56-113-120(106,107)115-58-74-78(116-83(103)63(3)4)80(102)84(59-90,118-74)75-47-45-71-81(91)94-61-96-98(71)75)110-51-64-37-41-67(42-38-64)66(35-7-2)36-32-29-26-23-20-17-19-22-25-28-31-34-50-109-54-70(111-52-65-39-43-68(44-40-65)86(87,88)89)55-112-119(104,105)114-57-73-77(100)79(101)85(117-73,60-93-5)76-48-46-72-82(92)95-62-97-99(72)76/h37-48,60-63,66,69-70,73-74,77-80,100-102H,6-36,49-58H2,1-5H3,(H,104,105)(H,106,107)(H2,91,94,96)(H2,92,95,97)/b93-60+/t66?,69-,70-,73-,74-,77-,78-,79-,80-,84+,85+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[(2R)-2-[[4-[18-[(2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propoxy]octadecan-4-yl]phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxymethyl]-5-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate?

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[(2R)-2-[[4-[18-[(2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propoxy]octadecan-4-yl]phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxymethyl]-5-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate has a molecular weight of 1727.99 g/mol, XLogP of 16.41, 62 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[(2R)-2-[[4-[18-[(2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propoxy]octadecan-4-yl]phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxymethyl]-5-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 167002220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).