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-[[4-cyano-2-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate

C54H71F3N11O12P — CID 177254911

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-[[4-cyano-2-(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)OCc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C54H71F3N11O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-74-28-38(75-27-37-19-18-36(26-58)25-39(37)54(55,56)57)29-76-81(73,77-30-42-46(69)48(71)52(32-59,79-42)44-22-20-40-50(61)63-34-65-67(40)44)78-31-43-47(70)49(72)53(33-60,80-43)45-23-21-41-51(62)64-35-66-68(41)45/h18-23,25,34-35,38,42-43,46-49,69-72H,2-17,24,27-31H2,1H3,(H2,61,63,65)(H2,62,64,66)/t38-,42-,43-,46-,47-,48-,49-,52+,53+/m1/s1
InChIKeyUBOXJEXJPANIGE-NQENQZOJSA-N
MW1154.19 g/mol
LogP7.23
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-[[4-cyano-2-(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-[[4-cyano-2-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate (PubChem CID 177254911) has the molecular formula C54H71F3N11O12P and a molecular weight of 1154.19 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-[[4-cyano-2-(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-[[4-cyano-2-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate
PubChem CID177254911
Molecular FormulaC54H71F3N11O12P
Molecular Weight1154.19 g/mol
Exact Mass1153.50
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-[[4-cyano-2-(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)OCc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C54H71F3N11O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-74-28-38(75-27-37-19-18-36(26-58)25-39(37)54(55,56)57)29-76-81(73,77-30-42-46(69)48(71)52(32-59,79-42)44-22-20-40-50(61)63-34-65-67(40)44)78-31-43-47(70)49(72)53(33-60,80-43)45-23-21-41-51(62)64-35-66-68(41)45/h18-23,25,34-35,38,42-43,46-49,69-72H,2-17,24,27-31H2,1H3,(H2,61,63,65)(H2,62,64,66)/t38-,42-,43-,46-,47-,48-,49-,52+,53+/m1/s1
InChIKeyUBOXJEXJPANIGE-NQENQZOJSA-N
XLogP7.23
TPSA346.39 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds33
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001154.19
LogP ≤ 57.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

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-[[4-cyano-2-(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
((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 49
CID 163259978
WO2022081973, Example 3
CID 163260027
WO2022081973, Example 51
CID 163260092
WO2022081973, Example 47
CID 163260149
WO2022081973, Example 50
CID 163260151

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-[[4-cyano-2-(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-[[4-cyano-2-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate (CID 177254911) 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-[[4-cyano-2-(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-[[4-cyano-2-(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-[[4-cyano-2-(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)OCc1ccc(C#N)cc1C(F)(F)F.
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-[[4-cyano-2-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate?
The InChIKey is UBOXJEXJPANIGE-NQENQZOJSA-N. The full InChI is InChI=1S/C54H71F3N11O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-74-28-38(75-27-37-19-18-36(26-58)25-39(37)54(55,56)57)29-76-81(73,77-30-42-46(69)48(71)52(32-59,79-42)44-22-20-40-50(61)63-34-65-67(40)44)78-31-43-47(70)49(72)53(33-60,80-43)45-23-21-41-51(62)64-35-66-68(41)45/h18-23,25,34-35,38,42-43,46-49,69-72H,2-17,24,27-31H2,1H3,(H2,61,63,65)(H2,62,64,66)/t38-,42-,43-,46-,47-,48-,49-,52+,53+/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-[[4-cyano-2-(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-[[4-cyano-2-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate has a molecular weight of 1154.19 g/mol, XLogP of 7.23, 33 rotatable bonds, 6 hydrogen bond donors, and 23 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-[[4-cyano-2-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] phosphate is sourced from PubChem (CID 177254911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).