[(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] hydrogen phosphate

C40H60F3N6O9P — CID 167002003

IUPAC[(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] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C40H60F3N6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-54-25-31(55-24-30-18-20-34(46-23-30)40(41,42)43)26-56-59(52,53)57-27-33-36(50)37(51)39(28-44,58-33)35-21-19-32-38(45)47-29-48-49(32)35/h18-21,23,29,31,33,36-37,50-51H,2-17,22,24-27H2,1H3,(H,52,53)(H2,45,47,48)/t31-,33-,36-,37-,39+/m1/s1
InChIKeyZEKHUXBNRKQANS-NEDVMLRLSA-N
MW856.92 g/mol
LogP7.56
Rot. Bonds29

About [(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] hydrogen phosphate

[(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] hydrogen phosphate (PubChem CID 167002003) has the molecular formula C40H60F3N6O9P and a molecular weight of 856.92 g/mol. Its IUPAC name is [(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] hydrogen phosphate.

Molecular Properties

Compound Name[(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] hydrogen phosphate
PubChem CID167002003
Molecular FormulaC40H60F3N6O9P
Molecular Weight856.92 g/mol
Exact Mass856.41
IUPAC Name[(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] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C40H60F3N6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-54-25-31(55-24-30-18-20-34(46-23-30)40(41,42)43)26-56-59(52,53)57-27-33-36(50)37(51)39(28-44,58-33)35-21-19-32-38(45)47-29-48-49(32)35/h18-21,23,29,31,33,36-37,50-51H,2-17,22,24-27H2,1H3,(H,52,53)(H2,45,47,48)/t31-,33-,36-,37-,39+/m1/s1
InChIKeyZEKHUXBNRKQANS-NEDVMLRLSA-N
XLogP7.56
TPSA216.80 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.92
LogP ≤ 57.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(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] hydrogen phosphate with MolForge

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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)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate?
The IUPAC name of [(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] hydrogen phosphate (CID 167002003) is [(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] hydrogen phosphate.
What is the SMILES notation for [(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] hydrogen phosphate?
The canonical SMILES for [(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] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)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 [(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] hydrogen phosphate?
The InChIKey is ZEKHUXBNRKQANS-NEDVMLRLSA-N. The full InChI is InChI=1S/C40H60F3N6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-54-25-31(55-24-30-18-20-34(46-23-30)40(41,42)43)26-56-59(52,53)57-27-33-36(50)37(51)39(28-44,58-33)35-21-19-32-38(45)47-29-48-49(32)35/h18-21,23,29,31,33,36-37,50-51H,2-17,22,24-27H2,1H3,(H,52,53)(H2,45,47,48)/t31-,33-,36-,37-,39+/m1/s1.
What are the key properties of [(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] hydrogen phosphate?
[(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] hydrogen phosphate has a molecular weight of 856.92 g/mol, XLogP of 7.56, 29 rotatable bonds, 4 hydrogen bond donors, and 14 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)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate is sourced from PubChem (CID 167002003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).