[(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

C36H50FN6O8P — CID 167477465

IUPAC[(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
SMILESCCCCCCCCCCCCCC[C@@H](COP(=O)(O)OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C36H50FN6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-29(48-21-27-17-26(20-38)18-28(37)19-27)22-49-52(46,47)50-24-36(23-39)34(45)32(44)33(51-36)30-15-16-31-35(40)41-25-42-43(30)31/h15-19,25,29,32-34,44-45H,2-14,21-22,24H2,1H3,(H,46,47)(H2,40,41,42)/t29-,32-,33-,34-,36+/m0/s1
InChIKeyYHWYPZNYSMHHPG-OHEVIYRNSA-N
MW744.80 g/mol
LogP6.19
Rot. Bonds23

About [(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

[(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 (PubChem CID 167477465) has the molecular formula C36H50FN6O8P and a molecular weight of 744.80 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID167477465
Molecular FormulaC36H50FN6O8P
Molecular Weight744.80 g/mol
Exact Mass744.34
IUPAC Name[(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
SMILESCCCCCCCCCCCCCC[C@@H](COP(=O)(O)OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C36H50FN6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-29(48-21-27-17-26(20-38)18-28(37)19-27)22-49-52(46,47)50-24-36(23-39)34(45)32(44)33(51-36)30-15-16-31-35(40)41-25-42-43(30)31/h15-19,25,29,32-34,44-45H,2-14,21-22,24H2,1H3,(H,46,47)(H2,40,41,42)/t29-,32-,33-,34-,36+/m0/s1
InChIKeyYHWYPZNYSMHHPG-OHEVIYRNSA-N
XLogP6.19
TPSA218.47 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.80
LogP ≤ 56.19
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,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 with MolForge

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Related Compounds

[(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
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl] hydrogen phosphate
CID 168831228
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]icosyl] hydrogen phosphate
CID 168831242
[(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-(4-tetradecylphenyl)ethyl] hydrogen phosphate
CID 168831248
[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]hexadecyl] hydrogen phosphate
CID 174043531
[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] hydrogen phosphate
CID 174043503
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate
CID 174084097
[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate
CID 174043623
[(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-[(5-cyano-2-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 167477875
[(4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate
CID 175911197
[(1R,3R,5S,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate
CID 174083597
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCC[C@@H](COP(=O)(O)OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C#N)c1.
What is the InChIKey of [(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?
The InChIKey is YHWYPZNYSMHHPG-OHEVIYRNSA-N. The full InChI is InChI=1S/C36H50FN6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-29(48-21-27-17-26(20-38)18-28(37)19-27)22-49-52(46,47)50-24-36(23-39)34(45)32(44)33(51-36)30-15-16-31-35(40)41-25-42-43(30)31/h15-19,25,29,32-34,44-45H,2-14,21-22,24H2,1H3,(H,46,47)(H2,40,41,42)/t29-,32-,33-,34-,36+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 744.80 g/mol, XLogP of 6.19, 23 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 167477465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).