[[(2S,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C19H23ClFN5O7P2 — CID 167132892

About [[(2S,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2S,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 167132892) has the molecular formula C19H23ClFN5O7P2 and a molecular weight of 549.82 g/mol. Its IUPAC name is [[(2S,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2S,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 167132892
• Molecular Formula: C19H23ClFN5O7P2
• Molecular Weight: 549.82 g/mol
• Exact Mass: 549.07
• IUPAC Name: [[(2S,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: C[C@H](Nc1nc(Cl)nn2c([C@H]3CC[C@@H](COP(=O)(O)CP(=O)(O)O)O3)cnc12)c1ccc(F)cc1
• InChI: InChI=1S/C19H23ClFN5O7P2/c1-11(12-2-4-13(21)5-3-12)23-17-18-22-8-15(26(18)25-19(20)24-17)16-7-6-14(33-16)9-32-35(30,31)10-34(27,28)29/h2-5,8,11,14,16H,6-7,9-10H2,1H3,(H,30,31)(H,23,24,25)(H2,27,28,29)/t11-,14-,16+/m0/s1
• InChIKey: MYXHKCBLVRILRU-HZUKXOBISA-N
• XLogP: 3.65
• TPSA: 168.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.82
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2S,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 167132892) is [[(2S,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2S,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2S,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is C[C@H](Nc1nc(Cl)nn2c([C@H]3CC[C@@H](COP(=O)(O)CP(=O)(O)O)O3)cnc12)c1ccc(F)cc1.

What is the InChIKey of [[(2S,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is MYXHKCBLVRILRU-HZUKXOBISA-N. The full InChI is InChI=1S/C19H23ClFN5O7P2/c1-11(12-2-4-13(21)5-3-12)23-17-18-22-8-15(26(18)25-19(20)24-17)16-7-6-14(33-16)9-32-35(30,31)10-34(27,28)29/h2-5,8,11,14,16H,6-7,9-10H2,1H3,(H,30,31)(H,23,24,25)(H2,27,28,29)/t11-,14-,16+/m0/s1.

What are the key properties of [[(2S,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2S,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 549.82 g/mol, XLogP of 3.65, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 167132892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).