[(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,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-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

C85H130F3N9O19P2 — CID 170242127

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,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-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,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-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 170242127) has the molecular formula C85H130F3N9O19P2 and a molecular weight of 1700.96 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,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-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,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-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: 170242127
• Molecular Formula: C85H130F3N9O19P2
• Molecular Weight: 1700.96 g/mol
• Exact Mass: 1699.89
• 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,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-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)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O)OCc2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C85H130F3N9O19P2/c1-6-8-9-10-11-12-13-14-15-16-18-21-24-27-30-33-49-106-53-68(56-111-118(104,105)113-58-73-77(114-82(101)62(3)4)79(100)84(59-89,116-73)75-48-46-71-81(91)93-61-95-97(71)75)108-51-63-37-41-66(42-38-63)65(35-7-2)36-32-29-26-23-20-17-19-22-25-28-31-34-50-107-54-69(109-52-64-39-43-67(44-40-64)85(86,87)88)55-110-117(102,103)112-57-72-76(98)78(99)83(5,115-72)74-47-45-70-80(90)92-60-94-96(70)74/h37-48,60-62,65,68-69,72-73,76-79,98-100H,6-36,49-58H2,1-5H3,(H,102,103)(H,104,105)(H2,90,92,94)(H2,91,93,95)/t65?,68-,69-,72-,73-,76-,77-,78-,79-,83+,84+/m1/s1
• InChIKey: JANJEUPNMFGRNI-QMNSQZJHSA-N
• XLogP: 16.73
• TPSA: 390.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 61
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1700.96
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

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,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[(2R)-2-[[4-[18-[(2R)-3-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-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,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-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 170242127) 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,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-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,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-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,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-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)(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,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-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 JANJEUPNMFGRNI-QMNSQZJHSA-N. The full InChI is InChI=1S/C85H130F3N9O19P2/c1-6-8-9-10-11-12-13-14-15-16-18-21-24-27-30-33-49-106-53-68(56-111-118(104,105)113-58-73-77(114-82(101)62(3)4)79(100)84(59-89,116-73)75-48-46-71-81(91)93-61-95-97(71)75)108-51-63-37-41-66(42-38-63)65(35-7-2)36-32-29-26-23-20-17-19-22-25-28-31-34-50-107-54-69(109-52-64-39-43-67(44-40-64)85(86,87)88)55-110-117(102,103)112-57-72-76(98)78(99)83(5,115-72)74-47-45-70-80(90)92-60-94-96(70)74/h37-48,60-62,65,68-69,72-73,76-79,98-100H,6-36,49-58H2,1-5H3,(H,102,103)(H,104,105)(H2,90,92,94)(H2,91,93,95)/t65?,68-,69-,72-,73-,76-,77-,78-,79-,83+,84+/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,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-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,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-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 1700.96 g/mol, XLogP of 16.73, 61 rotatable bonds, 7 hydrogen bond donors, and 26 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,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-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 170242127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).