[(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

C42H54FN6O8P — CID 168831248

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 [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-2-(4-tetradecylphenyl)ethyl] 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 [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-2-(4-tetradecylphenyl)ethyl] hydrogen phosphate (PubChem CID 168831248) has the molecular formula C42H54FN6O8P and a molecular weight of 820.90 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 [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-2-(4-tetradecylphenyl)ethyl] 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 [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-2-(4-tetradecylphenyl)ethyl] hydrogen phosphate
• PubChem CID: 168831248
• Molecular Formula: C42H54FN6O8P
• Molecular Weight: 820.90 g/mol
• Exact Mass: 820.37
• 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 [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-2-(4-tetradecylphenyl)ethyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCc1ccc([C@H](COP(=O)(O)OC[C@@]2(C#N)O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O)OCc2cc(F)cc(C#N)c2)cc1
• InChI: InChI=1S/C42H54FN6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-30-15-17-33(18-16-30)37(54-25-32-21-31(24-44)22-34(43)23-32)26-55-58(52,53)56-28-42(27-45)40(51)38(50)39(57-42)35-19-20-36-41(46)47-29-48-49(35)36/h15-23,29,37-40,50-51H,2-14,25-26,28H2,1H3,(H,52,53)(H2,46,47,48)/t37-,38-,39-,40-,42+/m0/s1
• InChIKey: MTPABLHUYGVRBF-SPCNPCAXSA-N
• XLogP: 7.71
• TPSA: 218.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.90
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

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 [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-2-(4-tetradecylphenyl)ethyl] 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 [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-2-(4-tetradecylphenyl)ethyl] hydrogen phosphate (CID 168831248) 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 [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-2-(4-tetradecylphenyl)ethyl] 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 [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-2-(4-tetradecylphenyl)ethyl] 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 [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-2-(4-tetradecylphenyl)ethyl] hydrogen phosphate is CCCCCCCCCCCCCCc1ccc([C@H](COP(=O)(O)OC[C@@]2(C#N)O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O)OCc2cc(F)cc(C#N)c2)cc1.

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 [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-2-(4-tetradecylphenyl)ethyl] hydrogen phosphate?

The InChIKey is MTPABLHUYGVRBF-SPCNPCAXSA-N. The full InChI is InChI=1S/C42H54FN6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-30-15-17-33(18-16-30)37(54-25-32-21-31(24-44)22-34(43)23-32)26-55-58(52,53)56-28-42(27-45)40(51)38(50)39(57-42)35-19-20-36-41(46)47-29-48-49(35)36/h15-23,29,37-40,50-51H,2-14,25-26,28H2,1H3,(H,52,53)(H2,46,47,48)/t37-,38-,39-,40-,42+/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 [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-2-(4-tetradecylphenyl)ethyl] 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 [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-2-(4-tetradecylphenyl)ethyl] hydrogen phosphate has a molecular weight of 820.90 g/mol, XLogP of 7.71, 24 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 [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-2-(4-tetradecylphenyl)ethyl] hydrogen phosphate is sourced from PubChem (CID 168831248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).