[(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

C43H64FN6O7P — CID 167002447

IUPAC[(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
SMILESCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H]1CC[C@](C#N)(c2ccc3c(N)ncnn23)O1)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C43H64FN6O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-53-30-39(54-29-36-25-35(28-45)26-37(44)27-36)32-56-58(51,52)55-31-38-22-23-43(33-46,57-38)41-21-20-40-42(47)48-34-49-50(40)41/h20-21,25-27,34,38-39H,2-19,22-24,29-32H2,1H3,(H,51,52)(H2,47,48,49)/t38-,39+,43-/m0/s1
InChIKeyZDDSPXSBKGXKKI-SEMJGQCXSA-N
MW826.99 g/mol
LogP10.00
Rot. Bonds31

About [(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

[(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 (PubChem CID 167002447) has the molecular formula C43H64FN6O7P and a molecular weight of 826.99 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID167002447
Molecular FormulaC43H64FN6O7P
Molecular Weight826.99 g/mol
Exact Mass826.46
IUPAC Name[(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
SMILESCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H]1CC[C@](C#N)(c2ccc3c(N)ncnn23)O1)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C43H64FN6O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-53-30-39(54-29-36-25-35(28-45)26-37(44)27-36)32-56-58(51,52)55-31-38-22-23-43(33-46,57-38)41-21-20-40-42(47)48-34-49-50(40)41/h20-21,25-27,34,38-39H,2-19,22-24,29-32H2,1H3,(H,51,52)(H2,47,48,49)/t38-,39+,43-/m0/s1
InChIKeyZDDSPXSBKGXKKI-SEMJGQCXSA-N
XLogP10.00
TPSA187.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.99
LogP ≤ 510.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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]nonadec-4-ynyl] hydrogen phosphate
CID 167057333
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(4-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 170091266
[(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
[(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
[(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
[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
[(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
[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl] [(2R)-2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 167002128
[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 167002441
[(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-[(3,5-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 170089646

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H]1CC[C@](C#N)(c2ccc3c(N)ncnn23)O1)OCc1cc(F)cc(C#N)c1.
What is the InChIKey of [(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?
The InChIKey is ZDDSPXSBKGXKKI-SEMJGQCXSA-N. The full InChI is InChI=1S/C43H64FN6O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-53-30-39(54-29-36-25-35(28-45)26-37(44)27-36)32-56-58(51,52)55-31-38-22-23-43(33-46,57-38)41-21-20-40-42(47)48-34-49-50(40)41/h20-21,25-27,34,38-39H,2-19,22-24,29-32H2,1H3,(H,51,52)(H2,47,48,49)/t38-,39+,43-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 826.99 g/mol, XLogP of 10.00, 31 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 167002447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).