[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate

C41H61F3N5O9P — CID 163907653

IUPAC[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-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(C)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C41H61F3N5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-54-26-33(55-25-32-19-21-36(46-24-32)41(42,43)44)27-56-59(52,53)57-28-35-38(50)39(51)40(29-45,58-35)37-22-20-34-31(2)47-30-48-49(34)37/h19-22,24,30,33,35,38-39,50-51H,3-18,23,25-28H2,1-2H3,(H,52,53)/t33-,35-,38-,39-,40+/m1/s1
InChIKeyCOASPOJHUYINCH-VAXXUNOQSA-N
MW855.93 g/mol
LogP8.29
Rot. Bonds29

About [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate

[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate (PubChem CID 163907653) has the molecular formula C41H61F3N5O9P and a molecular weight of 855.93 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate
PubChem CID163907653
Molecular FormulaC41H61F3N5O9P
Molecular Weight855.93 g/mol
Exact Mass855.42
IUPAC Name[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-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(C)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C41H61F3N5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-54-26-33(55-25-32-19-21-36(46-24-32)41(42,43)44)27-56-59(52,53)57-28-35-38(50)39(51)40(29-45,58-35)37-22-20-34-31(2)47-30-48-49(34)37/h19-22,24,30,33,35,38-39,50-51H,3-18,23,25-28H2,1-2H3,(H,52,53)/t33-,35-,38-,39-,40+/m1/s1
InChIKeyCOASPOJHUYINCH-VAXXUNOQSA-N
XLogP8.29
TPSA190.78 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.93
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-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-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate (CID 163907653) is [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-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-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-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(C)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(C(F)(F)F)nc1.
What is the InChIKey of [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate?
The InChIKey is COASPOJHUYINCH-VAXXUNOQSA-N. The full InChI is InChI=1S/C41H61F3N5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-54-26-33(55-25-32-19-21-36(46-24-32)41(42,43)44)27-56-59(52,53)57-28-35-38(50)39(51)40(29-45,58-35)37-22-20-34-31(2)47-30-48-49(34)37/h19-22,24,30,33,35,38-39,50-51H,3-18,23,25-28H2,1-2H3,(H,52,53)/t33-,35-,38-,39-,40+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate?
[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate has a molecular weight of 855.93 g/mol, XLogP of 8.29, 29 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate is sourced from PubChem (CID 163907653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).