[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate

C41H58FN6O8P — CID 163260175

IUPAC[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC1[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C41H58FN6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(53-26-31-22-30(25-43)23-32(42)24-31)27-54-57(51,52)56-37-36-41(37,50)39(49)40(28-44,55-36)35-21-20-34-38(45)46-29-47-48(34)35/h20-24,29,33,36-37,39,49-50H,2-19,26-27H2,1H3,(H,51,52)(H2,45,46,47)/t33-,36-,37?,39+,40+,41+/m1/s1
InChIKeyGMWZOLYXPVNKNE-METCLDNDSA-N
MW812.92 g/mol
LogP7.67
Rot. Bonds27

About [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate

[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate (PubChem CID 163260175) has the molecular formula C41H58FN6O8P and a molecular weight of 812.92 g/mol. Its IUPAC name is [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate.

Molecular Properties

Compound Name[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate
PubChem CID163260175
Molecular FormulaC41H58FN6O8P
Molecular Weight812.92 g/mol
Exact Mass812.40
IUPAC Name[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC1[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C41H58FN6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(53-26-31-22-30(25-43)23-32(42)24-31)27-54-57(51,52)56-37-36-41(37,50)39(49)40(28-44,55-36)35-21-20-34-38(45)46-29-47-48(34)35/h20-24,29,33,36-37,39,49-50H,2-19,26-27H2,1H3,(H,51,52)(H2,45,46,47)/t33-,36-,37?,39+,40+,41+/m1/s1
InChIKeyGMWZOLYXPVNKNE-METCLDNDSA-N
XLogP7.67
TPSA218.47 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.92
LogP ≤ 57.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate?
The IUPAC name of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate (CID 163260175) is [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate.
What is the SMILES notation for [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate?
The canonical SMILES for [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC1[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1cc(F)cc(C#N)c1.
What is the InChIKey of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate?
The InChIKey is GMWZOLYXPVNKNE-METCLDNDSA-N. The full InChI is InChI=1S/C41H58FN6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(53-26-31-22-30(25-43)23-32(42)24-31)27-54-57(51,52)56-37-36-41(37,50)39(49)40(28-44,55-36)35-21-20-34-38(45)46-29-47-48(34)35/h20-24,29,33,36-37,39,49-50H,2-19,26-27H2,1H3,(H,51,52)(H2,45,46,47)/t33-,36-,37?,39+,40+,41+/m1/s1.
What are the key properties of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate?
[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate has a molecular weight of 812.92 g/mol, XLogP of 7.67, 27 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate is sourced from PubChem (CID 163260175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).