[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H18N5O11P3 — CID 123923162

About [[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 123923162) has the molecular formula C13H18N5O11P3 and a molecular weight of 513.23 g/mol. Its IUPAC name is [[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 123923162
• Molecular Formula: C13H18N5O11P3
• Molecular Weight: 513.23 g/mol
• Exact Mass: 513.02
• IUPAC Name: [[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC1CC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1(C#N)c1ccc2c(N)ncnn12
• InChI: InChI=1S/C13H18N5O11P3/c1-8-4-9(5-26-31(22,23)29-32(24,25)28-30(19,20)21)27-13(8,6-14)11-3-2-10-12(15)16-7-17-18(10)11/h2-3,7-9H,4-5H2,1H3,(H,22,23)(H,24,25)(H2,15,16,17)(H2,19,20,21)
• InChIKey: DGGUDVZKODFXAC-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 249.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.23
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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)-5-cyano-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 123923162) is [[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC1CC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1(C#N)c1ccc2c(N)ncnn12.

What is the InChIKey of [[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is DGGUDVZKODFXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N5O11P3/c1-8-4-9(5-26-31(22,23)29-32(24,25)28-30(19,20)21)27-13(8,6-14)11-3-2-10-12(15)16-7-17-18(10)11/h2-3,7-9H,4-5H2,1H3,(H,22,23)(H,24,25)(H2,15,16,17)(H2,19,20,21).

What are the key properties of [[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 513.23 g/mol, XLogP of 0.80, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 123923162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).