[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecanoylamino)propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate

C40H59FN7O8P — CID 170084962

IUPAC[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecanoylamino)propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate
SMILESCCCCCCCCCCCCCCCCCC(=O)NC[C@H](COP(=O)(O)OC[C@@H](OC#N)[C@@H](O)Cc1ccc2c(N)ncnn12)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C40H59FN7O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-39(50)45-25-35(53-26-32-20-31(24-42)21-33(41)22-32)27-55-57(51,52)56-28-38(54-29-43)37(49)23-34-18-19-36-40(44)46-30-47-48(34)36/h18-22,30,35,37-38,49H,2-17,23,25-28H2,1H3,(H,45,50)(H,51,52)(H2,44,46,47)/t35-,37+,38-/m1/s1
InChIKeyWDGZWHGWGIYTNI-INWXZMKZSA-N
MW815.93 g/mol
LogP7.19
Rot. Bonds31

About [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecanoylamino)propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate

[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecanoylamino)propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate (PubChem CID 170084962) has the molecular formula C40H59FN7O8P and a molecular weight of 815.93 g/mol. Its IUPAC name is [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecanoylamino)propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate.

Molecular Properties

Compound Name[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecanoylamino)propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate
PubChem CID170084962
Molecular FormulaC40H59FN7O8P
Molecular Weight815.93 g/mol
Exact Mass815.41
IUPAC Name[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecanoylamino)propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate
SMILESCCCCCCCCCCCCCCCCCC(=O)NC[C@H](COP(=O)(O)OC[C@@H](OC#N)[C@@H](O)Cc1ccc2c(N)ncnn12)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C40H59FN7O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-39(50)45-25-35(53-26-32-20-31(24-42)21-33(41)22-32)27-55-57(51,52)56-28-38(54-29-43)37(49)23-34-18-19-36-40(44)46-30-47-48(34)36/h18-22,30,35,37-38,49H,2-17,23,25-28H2,1H3,(H,45,50)(H,51,52)(H2,44,46,47)/t35-,37+,38-/m1/s1
InChIKeyWDGZWHGWGIYTNI-INWXZMKZSA-N
XLogP7.19
TPSA227.34 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.93
LogP ≤ 57.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecanoylamino)propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate with MolForge

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Related Compounds

[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate
CID 167002130
[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate
CID 174367169
[(2R,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate
CID 174043616
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]hexadecyl] hydrogen phosphate
CID 167477465
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl] hydrogen phosphate
CID 168831268
[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate
CID 174084015
[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxy-3,4-dihydroxybutan-2-yl] cyanate
CID 170091682
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] 2-[(3-cyano-5-fluorophenyl)methoxy]icosyl hydrogen phosphite
CID 167477773
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphate;formonitrile
CID 167477777
[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphate
CID 167477881
[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-tetradecoxypropyl] hydrogen phosphate
CID 167002111
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-tetradecoxypropyl] hydrogen phosphate
CID 170090790

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecanoylamino)propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate?
The IUPAC name of [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecanoylamino)propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate (CID 170084962) is [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecanoylamino)propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate.
What is the SMILES notation for [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecanoylamino)propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate?
The canonical SMILES for [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecanoylamino)propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate is CCCCCCCCCCCCCCCCCC(=O)NC[C@H](COP(=O)(O)OC[C@@H](OC#N)[C@@H](O)Cc1ccc2c(N)ncnn12)OCc1cc(F)cc(C#N)c1.
What is the InChIKey of [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecanoylamino)propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate?
The InChIKey is WDGZWHGWGIYTNI-INWXZMKZSA-N. The full InChI is InChI=1S/C40H59FN7O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-39(50)45-25-35(53-26-32-20-31(24-42)21-33(41)22-32)27-55-57(51,52)56-28-38(54-29-43)37(49)23-34-18-19-36-40(44)46-30-47-48(34)36/h18-22,30,35,37-38,49H,2-17,23,25-28H2,1H3,(H,45,50)(H,51,52)(H2,44,46,47)/t35-,37+,38-/m1/s1.
What are the key properties of [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecanoylamino)propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate?
[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecanoylamino)propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate has a molecular weight of 815.93 g/mol, XLogP of 7.19, 31 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecanoylamino)propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate is sourced from PubChem (CID 170084962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).