[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate

C41H60N7O8P — CID 174083063

About [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate

[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate (PubChem CID 174083063) has the molecular formula C41H60N7O8P and a molecular weight of 809.95 g/mol. Its IUPAC name is [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate
• PubChem CID: 174083063
• Molecular Formula: C41H60N7O8P
• Molecular Weight: 809.95 g/mol
• Exact Mass: 809.42
• IUPAC Name: [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC1[C@@]2(C#N)O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1ccc(C#N)nc1
• InChI: InChI=1S/C41H60N7O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(53-27-31-21-22-32(25-42)45-26-31)28-54-57(51,52)56-39-40(29-43)41(39,50)37(49)36(55-40)34-23-24-35-38(44)46-30-47-48(34)35/h21-24,26,30,33,36-37,39,49-50H,2-20,27-28H2,1H3,(H,51,52)(H2,44,46,47)/t33-,36+,37+,39?,40-,41-/m1/s1
• InChIKey: YECLAKJYOQVSDT-ZPPWTLFUSA-N
• XLogP: 7.54
• TPSA: 231.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.95
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate?

The IUPAC name of [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate (CID 174083063) is [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate.

What is the SMILES notation for [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate?

The canonical SMILES for [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC1[C@@]2(C#N)O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1ccc(C#N)nc1.

What is the InChIKey of [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate?

The InChIKey is YECLAKJYOQVSDT-ZPPWTLFUSA-N. The full InChI is InChI=1S/C41H60N7O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(53-27-31-21-22-32(25-42)45-26-31)28-54-57(51,52)56-39-40(29-43)41(39,50)37(49)36(55-40)34-23-24-35-38(44)46-30-47-48(34)35/h21-24,26,30,33,36-37,39,49-50H,2-20,27-28H2,1H3,(H,51,52)(H2,44,46,47)/t33-,36+,37+,39?,40-,41-/m1/s1.

What are the key properties of [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate?

[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate has a molecular weight of 809.95 g/mol, XLogP of 7.54, 28 rotatable bonds, 4 hydrogen bond donors, and 14 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)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate is sourced from PubChem (CID 174083063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).