[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile

C39H60N7O7P — CID 167477706

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile (PubChem CID 167477706) has the molecular formula C39H60N7O7P and a molecular weight of 769.92 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile.

Molecular Properties

• Compound Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile
• PubChem CID: 167477706
• Molecular Formula: C39H60N7O7P
• Molecular Weight: 769.92 g/mol
• Exact Mass: 769.43
• IUPAC Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile
• SMILES: C#N.CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC1CCC(c2ccc3c(N)ncnn23)O1)Oc1cccc(C#N)n1
• InChI: InChI=1S/C38H59N6O7P.CHN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-47-27-33(51-37-20-18-19-31(26-39)43-37)29-49-52(45,46)48-28-32-21-24-36(50-32)34-22-23-35-38(40)41-30-42-44(34)35;1-2/h18-20,22-23,30,32-33,36H,2-17,21,24-25,27-29H2,1H3,(H,45,46)(H2,40,41,42);1H
• InChIKey: KEXISPNJKUGUAN-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 200.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.92
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile?

The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile (CID 167477706) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile.

What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile?

The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile is C#N.CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC1CCC(c2ccc3c(N)ncnn23)O1)Oc1cccc(C#N)n1.

What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile?

The InChIKey is KEXISPNJKUGUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59N6O7P.CHN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-47-27-33(51-37-20-18-19-31(26-39)43-37)29-49-52(45,46)48-28-32-21-24-36(50-32)34-22-23-35-38(40)41-30-42-44(34)35;1-2/h18-20,22-23,30,32-33,36H,2-17,21,24-25,27-29H2,1H3,(H,45,46)(H2,40,41,42);1H.

What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile?

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile has a molecular weight of 769.92 g/mol, XLogP of 8.80, 28 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile is sourced from PubChem (CID 167477706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).