[(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

C39H56FN6O8P — CID 168831268

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]nonadecyl] 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]nonadecyl] hydrogen phosphate (PubChem CID 168831268) has the molecular formula C39H56FN6O8P and a molecular weight of 786.88 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]nonadecyl] 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]nonadecyl] hydrogen phosphate
• PubChem CID: 168831268
• Molecular Formula: C39H56FN6O8P
• Molecular Weight: 786.88 g/mol
• Exact Mass: 786.39
• 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]nonadecyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCC[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
• InChI: InChI=1S/C39H56FN6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(51-24-30-20-29(23-41)21-31(40)22-30)25-52-55(49,50)53-27-39(26-42)37(48)35(47)36(54-39)33-18-19-34-38(43)44-28-45-46(33)34/h18-22,28,32,35-37,47-48H,2-17,24-25,27H2,1H3,(H,49,50)(H2,43,44,45)/t32-,35-,36-,37-,39+/m0/s1
• InChIKey: VBBIKINVQAJQMS-VDQDSPIDSA-N
• XLogP: 7.36
• TPSA: 218.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.88
LogP ≤ 5	7.36
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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl] 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]nonadecyl] hydrogen phosphate (CID 168831268) 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]nonadecyl] 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]nonadecyl] 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]nonadecyl] hydrogen phosphate is CCCCCCCCCCCCCCCCC[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]nonadecyl] hydrogen phosphate?

The InChIKey is VBBIKINVQAJQMS-VDQDSPIDSA-N. The full InChI is InChI=1S/C39H56FN6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(51-24-30-20-29(23-41)21-31(40)22-30)25-52-55(49,50)53-27-39(26-42)37(48)35(47)36(54-39)33-18-19-34-38(43)44-28-45-46(33)34/h18-22,28,32,35-37,47-48H,2-17,24-25,27H2,1H3,(H,49,50)(H2,43,44,45)/t32-,35-,36-,37-,39+/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]nonadecyl] 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]nonadecyl] hydrogen phosphate has a molecular weight of 786.88 g/mol, XLogP of 7.36, 26 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]nonadecyl] hydrogen phosphate is sourced from PubChem (CID 168831268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).