[(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)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate

C41H62F3N4O9P — CID 170094433

About [(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)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate

[(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)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate (PubChem CID 170094433) has the molecular formula C41H62F3N4O9P and a molecular weight of 842.93 g/mol. Its IUPAC name is [(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)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(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)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate
• PubChem CID: 170094433
• Molecular Formula: C41H62F3N4O9P
• Molecular Weight: 842.93 g/mol
• Exact Mass: 842.42
• IUPAC Name: [(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)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1[C@H]2O[C@@](C)(c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C41H62F3N4O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-53-27-32(54-26-30-19-21-31(22-20-30)41(42,43)44)28-55-58(51,52)57-36-35-40(36,50)38(49)39(2,56-35)34-24-23-33-37(45)46-29-47-48(33)34/h19-24,29,32,35-36,38,49-50H,3-18,25-28H2,1-2H3,(H,51,52)(H2,45,46,47)/t32-,35-,36?,38+,39+,40+/m1/s1
• InChIKey: SRSDOYFOLOMIIS-VDWJHKHISA-N
• XLogP: 8.42
• TPSA: 180.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.93
LogP ≤ 5	8.42
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,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)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate?

The IUPAC name of [(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)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate (CID 170094433) is [(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)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate.

What is the SMILES notation for [(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)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate?

The canonical SMILES for [(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)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1[C@H]2O[C@@](C)(c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1ccc(C(F)(F)F)cc1.

What is the InChIKey of [(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)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate?

The InChIKey is SRSDOYFOLOMIIS-VDWJHKHISA-N. The full InChI is InChI=1S/C41H62F3N4O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-53-27-32(54-26-30-19-21-31(22-20-30)41(42,43)44)28-55-58(51,52)57-36-35-40(36,50)38(49)39(2,56-35)34-24-23-33-37(45)46-29-47-48(33)34/h19-24,29,32,35-36,38,49-50H,3-18,25-28H2,1-2H3,(H,51,52)(H2,45,46,47)/t32-,35-,36?,38+,39+,40+/m1/s1.

What are the key properties of [(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)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate?

[(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)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate has a molecular weight of 842.93 g/mol, XLogP of 8.42, 28 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(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)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate is sourced from PubChem (CID 170094433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).