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)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] phosphate

C52H71F3N11O12P — CID 177254935

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)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] 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(F)(F)F)nc1
InChIInChI=1S/C52H71F3N11O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-72-27-36(73-26-35-18-21-41(60-25-35)52(53,54)55)28-74-79(71,75-29-39-44(67)46(69)50(31-56,77-39)42-22-19-37-48(58)61-33-63-65(37)42)76-30-40-45(68)47(70)51(32-57,78-40)43-23-20-38-49(59)62-34-64-66(38)43/h18-23,25,33-34,36,39-40,44-47,67-70H,2-17,24,26-30H2,1H3,(H2,58,61,63)(H2,59,62,64)/t36-,39-,40-,44-,45-,46-,47-,50+,51+/m1/s1
InChIKeyCOKPVNRPMGJMQB-VZYQRUMGSA-N
MW1130.17 g/mol
LogP6.75
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)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] 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)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] phosphate (PubChem CID 177254935) has the molecular formula C52H71F3N11O12P and a molecular weight of 1130.17 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)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] 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)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] phosphate
PubChem CID177254935
Molecular FormulaC52H71F3N11O12P
Molecular Weight1130.17 g/mol
Exact Mass1129.50
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)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] 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(F)(F)F)nc1
InChIInChI=1S/C52H71F3N11O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-72-27-36(73-26-35-18-21-41(60-25-35)52(53,54)55)28-74-79(71,75-29-39-44(67)46(69)50(31-56,77-39)42-22-19-37-48(58)61-33-63-65(37)42)76-30-40-45(68)47(70)51(32-57,78-40)43-23-20-38-49(59)62-34-64-66(38)43/h18-23,25,33-34,36,39-40,44-47,67-70H,2-17,24,26-30H2,1H3,(H2,58,61,63)(H2,59,62,64)/t36-,39-,40-,44-,45-,46-,47-,50+,51+/m1/s1
InChIKeyCOKPVNRPMGJMQB-VZYQRUMGSA-N
XLogP6.75
TPSA335.49 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds33
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001130.17
LogP ≤ 56.75
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)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] 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
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 3
CID 163260027
WO2022081973, Example 51
CID 163260092
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)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] 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)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] phosphate (CID 177254935) 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)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] 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)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] 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)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] 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(F)(F)F)nc1.
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)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] phosphate?
The InChIKey is COKPVNRPMGJMQB-VZYQRUMGSA-N. The full InChI is InChI=1S/C52H71F3N11O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-72-27-36(73-26-35-18-21-41(60-25-35)52(53,54)55)28-74-79(71,75-29-39-44(67)46(69)50(31-56,77-39)42-22-19-37-48(58)61-33-63-65(37)42)76-30-40-45(68)47(70)51(32-57,78-40)43-23-20-38-49(59)62-34-64-66(38)43/h18-23,25,33-34,36,39-40,44-47,67-70H,2-17,24,26-30H2,1H3,(H2,58,61,63)(H2,59,62,64)/t36-,39-,40-,44-,45-,46-,47-,50+,51+/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)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] 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)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] phosphate has a molecular weight of 1130.17 g/mol, XLogP of 6.75, 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)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] phosphate is sourced from PubChem (CID 177254935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).