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

C41H65N6O6P — CID 174043561

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

[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate (PubChem CID 174043561) has the molecular formula C41H65N6O6P and a molecular weight of 768.98 g/mol. Its IUPAC name is [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate
• PubChem CID: 174043561
• Molecular Formula: C41H65N6O6P
• Molecular Weight: 768.98 g/mol
• Exact Mass: 768.47
• IUPAC Name: [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC[C@]1(C)CC[C@H](c2ccc3c(N)ncnn23)O1)OCc1ccc(C#N)nc1
• InChI: InChI=1S/C41H65N6O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(50-30-34-22-23-35(28-42)44-29-34)31-51-54(48,49)52-32-41(2)27-26-39(53-41)37-24-25-38-40(43)45-33-46-47(37)38/h22-25,29,33,36,39H,3-21,26-27,30-32H2,1-2H3,(H,48,49)(H2,43,45,46)/t36-,39-,41+/m1/s1
• InChIKey: ALFUUIRMYFMXIT-APKBVDEFSA-N
• XLogP: 10.34
• TPSA: 167.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.98
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate?

The IUPAC name of [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate (CID 174043561) is [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate.

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

The canonical SMILES for [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC[C@]1(C)CC[C@H](c2ccc3c(N)ncnn23)O1)OCc1ccc(C#N)nc1.

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

The InChIKey is ALFUUIRMYFMXIT-APKBVDEFSA-N. The full InChI is InChI=1S/C41H65N6O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(50-30-34-22-23-35(28-42)44-29-34)31-51-54(48,49)52-32-41(2)27-26-39(53-41)37-24-25-38-40(43)45-33-46-47(37)38/h22-25,29,33,36,39H,3-21,26-27,30-32H2,1-2H3,(H,48,49)(H2,43,45,46)/t36-,39-,41+/m1/s1.

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

[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate has a molecular weight of 768.98 g/mol, XLogP of 10.34, 29 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate is sourced from PubChem (CID 174043561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).