bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate

C53H71F4N10O12P — CID 177254921

IUPACbis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C53H71F4N10O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-73-27-38(74-26-35-23-36(53(55,56)57)25-37(54)24-35)28-75-80(72,76-29-41-45(68)47(70)51(31-58,78-41)43-20-18-39-49(60)62-33-64-66(39)43)77-30-42-46(69)48(71)52(32-59,79-42)44-21-19-40-50(61)63-34-65-67(40)44/h18-21,23-25,33-34,38,41-42,45-48,68-71H,2-17,22,26-30H2,1H3,(H2,60,62,64)(H2,61,63,65)/t38-,41-,42-,45-,46-,47-,48-,51+,52+/m1/s1
InChIKeyAGEKGKMNTUDBAX-YRCKIUBZSA-N
MW1147.17 g/mol
LogP7.49
Rot. Bonds33

About bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate

bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate (PubChem CID 177254921) has the molecular formula C53H71F4N10O12P and a molecular weight of 1147.17 g/mol. Its IUPAC name is bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate.

Molecular Properties

Compound Namebis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate
PubChem CID177254921
Molecular FormulaC53H71F4N10O12P
Molecular Weight1147.17 g/mol
Exact Mass1146.49
IUPAC Namebis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C53H71F4N10O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-73-27-38(74-26-35-23-36(53(55,56)57)25-37(54)24-35)28-75-80(72,76-29-41-45(68)47(70)51(31-58,78-41)43-20-18-39-49(60)62-33-64-66(39)43)77-30-42-46(69)48(71)52(32-59,79-42)44-21-19-40-50(61)63-34-65-67(40)44/h18-21,23-25,33-34,38,41-42,45-48,68-71H,2-17,22,26-30H2,1H3,(H2,60,62,64)(H2,61,63,65)/t38-,41-,42-,45-,46-,47-,48-,51+,52+/m1/s1
InChIKeyAGEKGKMNTUDBAX-YRCKIUBZSA-N
XLogP7.49
TPSA322.60 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001147.17
LogP ≤ 57.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate with MolForge

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Related Compounds

GS-441524 triphosphate
CID 56832906
[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 58039185
ODBG-P-RVn
CID 163695694
[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 25000921
[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 58039217
propyl (2S)-2-[[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 138486946
((2S,3S,4R,5R)-5-(4-Aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate
CID 148778253
((2R,3S,4R,5R)-5-(4-Aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(fluoromethyl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate
CID 149238050
WO2022081973, Example 56
CID 163259922
WO2022081973, Example 53
CID 163259926
WO2022081973, Example 44
CID 163259927
WO2022081973, Example 49
CID 163259978

Frequently Asked Questions

What is the IUPAC name of bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate?
The IUPAC name of bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate (CID 177254921) is bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate.
What is the SMILES notation for bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate?
The canonical SMILES for bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate?
The InChIKey is AGEKGKMNTUDBAX-YRCKIUBZSA-N. The full InChI is InChI=1S/C53H71F4N10O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-73-27-38(74-26-35-23-36(53(55,56)57)25-37(54)24-35)28-75-80(72,76-29-41-45(68)47(70)51(31-58,78-41)43-20-18-39-49(60)62-33-64-66(39)43)77-30-42-46(69)48(71)52(32-59,79-42)44-21-19-40-50(61)63-34-65-67(40)44/h18-21,23-25,33-34,38,41-42,45-48,68-71H,2-17,22,26-30H2,1H3,(H2,60,62,64)(H2,61,63,65)/t38-,41-,42-,45-,46-,47-,48-,51+,52+/m1/s1.
What are the key properties of bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate?
bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate has a molecular weight of 1147.17 g/mol, XLogP of 7.49, 33 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate is sourced from PubChem (CID 177254921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).