[(2R,3S,4S)-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]-2-methyl-3-octadecoxypropyl] hydrogen phosphate

C42H65FN5O9P — CID 167478263

IUPAC[(2R,3S,4S)-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]-2-methyl-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@](C)(COP(=O)(O)OC[C@@]1(C)OC[C@@](O)(c2ccc3c(N)ncnn23)[C@@H]1O)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C42H65FN5O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-53-28-40(2,54-27-34-23-33(26-44)24-35(43)25-34)29-56-58(51,52)57-30-41(3)39(49)42(50,31-55-41)37-21-20-36-38(45)46-32-47-48(36)37/h20-21,23-25,32,39,49-50H,4-19,22,27-31H2,1-3H3,(H,51,52)(H2,45,46,47)/t39-,40-,41-,42-/m1/s1
InChIKeyBJNDRWWQRRHTJF-BMGLKWEPSA-N
MW833.98 g/mol
LogP8.05
Rot. Bonds29

About [(2R,3S,4S)-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]-2-methyl-3-octadecoxypropyl] hydrogen phosphate

[(2R,3S,4S)-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]-2-methyl-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 167478263) has the molecular formula C42H65FN5O9P and a molecular weight of 833.98 g/mol. Its IUPAC name is [(2R,3S,4S)-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]-2-methyl-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S)-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]-2-methyl-3-octadecoxypropyl] hydrogen phosphate
PubChem CID167478263
Molecular FormulaC42H65FN5O9P
Molecular Weight833.98 g/mol
Exact Mass833.45
IUPAC Name[(2R,3S,4S)-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]-2-methyl-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@](C)(COP(=O)(O)OC[C@@]1(C)OC[C@@](O)(c2ccc3c(N)ncnn23)[C@@H]1O)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C42H65FN5O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-53-28-40(2,54-27-34-23-33(26-44)24-35(43)25-34)29-56-58(51,52)57-30-41(3)39(49)42(50,31-55-41)37-21-20-36-38(45)46-32-47-48(36)37/h20-21,23-25,32,39,49-50H,4-19,22,27-31H2,1-3H3,(H,51,52)(H2,45,46,47)/t39-,40-,41-,42-/m1/s1
InChIKeyBJNDRWWQRRHTJF-BMGLKWEPSA-N
XLogP8.05
TPSA203.91 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.98
LogP ≤ 58.05
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 [(2R,3S,4S)-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]-2-methyl-3-octadecoxypropyl] hydrogen phosphate with MolForge

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Related Compounds

[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-2-methyl-3-octadecoxypropyl] hydrogen phosphate
CID 167478299
[(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,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-2-methyl-3-octadecoxypropyl] hydrogen phosphate
CID 167478145
[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 174043563
[(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-nonadecoxypropyl] hydrogen phosphate
CID 170090895
[(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
[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] hydrogen phosphate
CID 170090333
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphate
CID 170094063
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-icosoxypropyl] hydrogen phosphate
CID 167002447
[(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)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] hydrogen phosphate
CID 167002110

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-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]-2-methyl-3-octadecoxypropyl] hydrogen phosphate?
The IUPAC name of [(2R,3S,4S)-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]-2-methyl-3-octadecoxypropyl] hydrogen phosphate (CID 167478263) is [(2R,3S,4S)-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]-2-methyl-3-octadecoxypropyl] hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S)-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]-2-methyl-3-octadecoxypropyl] hydrogen phosphate?
The canonical SMILES for [(2R,3S,4S)-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]-2-methyl-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@](C)(COP(=O)(O)OC[C@@]1(C)OC[C@@](O)(c2ccc3c(N)ncnn23)[C@@H]1O)OCc1cc(F)cc(C#N)c1.
What is the InChIKey of [(2R,3S,4S)-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]-2-methyl-3-octadecoxypropyl] hydrogen phosphate?
The InChIKey is BJNDRWWQRRHTJF-BMGLKWEPSA-N. The full InChI is InChI=1S/C42H65FN5O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-53-28-40(2,54-27-34-23-33(26-44)24-35(43)25-34)29-56-58(51,52)57-30-41(3)39(49)42(50,31-55-41)37-21-20-36-38(45)46-32-47-48(36)37/h20-21,23-25,32,39,49-50H,4-19,22,27-31H2,1-3H3,(H,51,52)(H2,45,46,47)/t39-,40-,41-,42-/m1/s1.
What are the key properties of [(2R,3S,4S)-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]-2-methyl-3-octadecoxypropyl] hydrogen phosphate?
[(2R,3S,4S)-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]-2-methyl-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 833.98 g/mol, XLogP of 8.05, 29 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-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]-2-methyl-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 167478263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).