[(1S)-1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]ethyl] [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate

C40H61F3N7O9P — CID 163793986

IUPAC[(1S)-1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]ethyl] [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@@H](C)C1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C40H61F3N7O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-55-25-31(56-24-30-22-46-38(47-23-30)40(41,42)43)26-57-60(53,54)59-29(2)35-34(51)36(52)39(27-44,58-35)33-20-19-32-37(45)48-28-49-50(32)33/h19-20,22-23,28-29,31,34-36,51-52H,3-18,21,24-26H2,1-2H3,(H,53,54)(H2,45,48,49)/t29-,31+,34+,35?,36+,39-/m0/s1
InChIKeyMZELOJDAAYKUHU-HSVSSZEHSA-N
MW871.94 g/mol
LogP7.35
Rot. Bonds29

About [(1S)-1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]ethyl] [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate

[(1S)-1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]ethyl] [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate (PubChem CID 163793986) has the molecular formula C40H61F3N7O9P and a molecular weight of 871.94 g/mol. Its IUPAC name is [(1S)-1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]ethyl] [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate.

Molecular Properties

Compound Name[(1S)-1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]ethyl] [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate
PubChem CID163793986
Molecular FormulaC40H61F3N7O9P
Molecular Weight871.94 g/mol
Exact Mass871.42
IUPAC Name[(1S)-1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]ethyl] [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@@H](C)C1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C40H61F3N7O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-55-25-31(56-24-30-22-46-38(47-23-30)40(41,42)43)26-57-60(53,54)59-29(2)35-34(51)36(52)39(27-44,58-35)33-20-19-32-37(45)48-28-49-50(32)33/h19-20,22-23,28-29,31,34-36,51-52H,3-18,21,24-26H2,1-2H3,(H,53,54)(H2,45,48,49)/t29-,31+,34+,35?,36+,39-/m0/s1
InChIKeyMZELOJDAAYKUHU-HSVSSZEHSA-N
XLogP7.35
TPSA229.69 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.94
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]ethyl] [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate with MolForge

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Related Compounds

Gs-441524
CID 44468216
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
pentan-3-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 168297134
[[(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
4-amino-7-(2-C-methyl-beta-D-ribofuranosyl)-pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 25001248
GS-441285 1'-cyano-2'-C-methyl-4-aza-7,9-dideazaadenosine
CID 44470275
[[(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
S-[2-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 58069405
[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118068885
(2S,3R,4R,5R)-2-[4-amino-5-(1H-imidazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4-diol
CID 135895395

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]ethyl] [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate?
The IUPAC name of [(1S)-1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]ethyl] [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate (CID 163793986) is [(1S)-1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]ethyl] [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate.
What is the SMILES notation for [(1S)-1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]ethyl] [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate?
The canonical SMILES for [(1S)-1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]ethyl] [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@@H](C)C1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cnc(C(F)(F)F)nc1.
What is the InChIKey of [(1S)-1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]ethyl] [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate?
The InChIKey is MZELOJDAAYKUHU-HSVSSZEHSA-N. The full InChI is InChI=1S/C40H61F3N7O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-55-25-31(56-24-30-22-46-38(47-23-30)40(41,42)43)26-57-60(53,54)59-29(2)35-34(51)36(52)39(27-44,58-35)33-20-19-32-37(45)48-28-49-50(32)33/h19-20,22-23,28-29,31,34-36,51-52H,3-18,21,24-26H2,1-2H3,(H,53,54)(H2,45,48,49)/t29-,31+,34+,35?,36+,39-/m0/s1.
What are the key properties of [(1S)-1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]ethyl] [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate?
[(1S)-1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]ethyl] [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate has a molecular weight of 871.94 g/mol, XLogP of 7.35, 29 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]ethyl] [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate is sourced from PubChem (CID 163793986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).