[(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

C36H51FN5O8P — CID 174043531

About [(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

[(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 (PubChem CID 174043531) has the molecular formula C36H51FN5O8P and a molecular weight of 731.80 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 174043531
• Molecular Formula: C36H51FN5O8P
• Molecular Weight: 731.80 g/mol
• Exact Mass: 731.35
• IUPAC Name: [(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
• SMILES: CCCCCCCCCCCCCC[C@@H](COP(=O)(O)OC1[C@@]2(C)O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C36H51FN5O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-28(47-22-26-18-25(21-38)19-27(37)20-26)23-48-51(45,46)50-34-35(2)36(34,44)32(43)31(49-35)29-16-17-30-33(39)40-24-41-42(29)30/h16-20,24,28,31-32,34,43-44H,3-15,22-23H2,1-2H3,(H,45,46)(H2,39,40,41)/t28-,31-,32-,34?,35+,36+/m0/s1
• InChIKey: CXTQCIMEDVWQNO-MZIVTYQSSA-N
• XLogP: 6.44
• TPSA: 194.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.80
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CCCCCCCCCCCCCC[C@@H](COP(=O)(O)OC1[C@@]2(C)O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1cc(F)cc(C#N)c1.

What is the InChIKey of [(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?

The InChIKey is CXTQCIMEDVWQNO-MZIVTYQSSA-N. The full InChI is InChI=1S/C36H51FN5O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-28(47-22-26-18-25(21-38)19-27(37)20-26)23-48-51(45,46)50-34-35(2)36(34,44)32(43)31(49-35)29-16-17-30-33(39)40-24-41-42(29)30/h16-20,24,28,31-32,34,43-44H,3-15,22-23H2,1-2H3,(H,45,46)(H2,39,40,41)/t28-,31-,32-,34?,35+,36+/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 731.80 g/mol, XLogP of 6.44, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 174043531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).