[(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]henicosyl] hydrogen phosphate

C41H61FN5O8P — CID 170083006

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)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] 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)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate (PubChem CID 170083006) has the molecular formula C41H61FN5O8P and a molecular weight of 801.94 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)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] 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)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate
• PubChem CID: 170083006
• Molecular Formula: C41H61FN5O8P
• Molecular Weight: 801.94 g/mol
• Exact Mass: 801.42
• 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)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC1[C@H]2O[C@@](C)(c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C41H61FN5O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(52-27-31-23-30(26-43)24-32(42)25-31)28-53-56(50,51)55-37-36-41(37,49)39(48)40(2,54-36)35-22-21-34-38(44)45-29-46-47(34)35/h21-25,29,33,36-37,39,48-49H,3-20,27-28H2,1-2H3,(H,50,51)(H2,44,45,46)/t33-,36-,37?,39+,40+,41+/m1/s1
• InChIKey: XOPAXYMKKQALNV-METCLDNDSA-N
• XLogP: 8.17
• TPSA: 194.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.94
LogP ≤ 5	8.17
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)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] 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)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate (CID 170083006) 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)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] 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)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] 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)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC1[C@H]2O[C@@](C)(c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1cc(F)cc(C#N)c1.

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)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate?

The InChIKey is XOPAXYMKKQALNV-METCLDNDSA-N. The full InChI is InChI=1S/C41H61FN5O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(52-27-31-23-30(26-43)24-32(42)25-31)28-53-56(50,51)55-37-36-41(37,49)39(48)40(2,54-36)35-22-21-34-38(44)45-29-46-47(34)35/h21-25,29,33,36-37,39,48-49H,3-20,27-28H2,1-2H3,(H,50,51)(H2,44,45,46)/t33-,36-,37?,39+,40+,41+/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)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] 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)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate has a molecular weight of 801.94 g/mol, XLogP of 8.17, 27 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)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] hydrogen phosphate is sourced from PubChem (CID 170083006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).