[[5-(2-chloro-4-piperidin-1-ylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C16H24ClN5O9P2 — CID 164804945

About [[5-(2-chloro-4-piperidin-1-ylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[5-(2-chloro-4-piperidin-1-ylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 164804945) has the molecular formula C16H24ClN5O9P2 and a molecular weight of 527.80 g/mol. Its IUPAC name is [[5-(2-chloro-4-piperidin-1-ylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[5-(2-chloro-4-piperidin-1-ylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 164804945
• Molecular Formula: C16H24ClN5O9P2
• Molecular Weight: 527.80 g/mol
• Exact Mass: 527.07
• IUPAC Name: [[5-(2-chloro-4-piperidin-1-ylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OCC1OC(c2cnc3c(N4CCCCC4)nc(Cl)nn23)C(O)C1O
• InChI: InChI=1S/C16H24ClN5O9P2/c17-16-19-15(21-4-2-1-3-5-21)14-18-6-9(22(14)20-16)13-12(24)11(23)10(31-13)7-30-33(28,29)8-32(25,26)27/h6,10-13,23-24H,1-5,7-8H2,(H,28,29)(H2,25,26,27)
• InChIKey: WFQYSPMWKBDSEL-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 200.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.80
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-(2-chloro-4-piperidin-1-ylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[5-(2-chloro-4-piperidin-1-ylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 164804945) is [[5-(2-chloro-4-piperidin-1-ylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[5-(2-chloro-4-piperidin-1-ylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[5-(2-chloro-4-piperidin-1-ylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OCC1OC(c2cnc3c(N4CCCCC4)nc(Cl)nn23)C(O)C1O.

What is the InChIKey of [[5-(2-chloro-4-piperidin-1-ylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is WFQYSPMWKBDSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN5O9P2/c17-16-19-15(21-4-2-1-3-5-21)14-18-6-9(22(14)20-16)13-12(24)11(23)10(31-13)7-30-33(28,29)8-32(25,26)27/h6,10-13,23-24H,1-5,7-8H2,(H,28,29)(H2,25,26,27).

What are the key properties of [[5-(2-chloro-4-piperidin-1-ylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[5-(2-chloro-4-piperidin-1-ylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 527.80 g/mol, XLogP of 0.27, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2-chloro-4-piperidin-1-ylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 164804945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).