[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate

C33H56N5O5P — CID 167477529

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate (PubChem CID 167477529) has the molecular formula C33H56N5O5P and a molecular weight of 633.82 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate.

Molecular Properties

• Compound Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate
• PubChem CID: 167477529
• Molecular Formula: C33H56N5O5P
• Molecular Weight: 633.82 g/mol
• Exact Mass: 633.40
• IUPAC Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1(C#N)CCC(c2ccc3c(N)ncnn23)O1
• InChI: InChI=1S/C33H56N5O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-41-44(39,40)42-27-33(26-34)24-23-31(43-33)29-21-22-30-32(35)36-28-37-38(29)30/h21-22,28,31H,2-20,23-25,27H2,1H3,(H,39,40)(H2,35,36,37)
• InChIKey: GPPGRLFOMVCMSO-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 144.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.82
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate?

The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate (CID 167477529) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate.

What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate?

The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1(C#N)CCC(c2ccc3c(N)ncnn23)O1.

What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate?

The InChIKey is GPPGRLFOMVCMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N5O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-41-44(39,40)42-27-33(26-34)24-23-31(43-33)29-21-22-30-32(35)36-28-37-38(29)30/h21-22,28,31H,2-20,23-25,27H2,1H3,(H,39,40)(H2,35,36,37).

What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate?

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate has a molecular weight of 633.82 g/mol, XLogP of 8.99, 25 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate is sourced from PubChem (CID 167477529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).