[[5-[2-chloro-4-[1-(4-chlorophenyl)ethylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid

C19H23Cl2N5O5P2 — CID 155228314

About [[5-[2-chloro-4-[1-(4-chlorophenyl)ethylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid

[[5-[2-chloro-4-[1-(4-chlorophenyl)ethylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid (PubChem CID 155228314) has the molecular formula C19H23Cl2N5O5P2 and a molecular weight of 534.28 g/mol. Its IUPAC name is [[5-[2-chloro-4-[1-(4-chlorophenyl)ethylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid.

Molecular Properties

• Compound Name: [[5-[2-chloro-4-[1-(4-chlorophenyl)ethylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
• PubChem CID: 155228314
• Molecular Formula: C19H23Cl2N5O5P2
• Molecular Weight: 534.28 g/mol
• Exact Mass: 533.06
• IUPAC Name: [[5-[2-chloro-4-[1-(4-chlorophenyl)ethylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
• SMILES: CC(Nc1nc(Cl)nn2c(C3CCC(COP(O)CP(O)O)O3)cnc12)c1ccc(Cl)cc1
• InChI: InChI=1S/C19H23Cl2N5O5P2/c1-11(12-2-4-13(20)5-3-12)23-17-18-22-8-15(26(18)25-19(21)24-17)16-7-6-14(31-16)9-30-33(29)10-32(27)28/h2-5,8,11,14,16,27-29H,6-7,9-10H2,1H3,(H,23,24,25)
• InChIKey: NTTSQRWYZNAFSL-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 134.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.28
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-[2-chloro-4-[1-(4-chlorophenyl)ethylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid?

The IUPAC name of [[5-[2-chloro-4-[1-(4-chlorophenyl)ethylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid (CID 155228314) is [[5-[2-chloro-4-[1-(4-chlorophenyl)ethylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid.

What is the SMILES notation for [[5-[2-chloro-4-[1-(4-chlorophenyl)ethylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid?

The canonical SMILES for [[5-[2-chloro-4-[1-(4-chlorophenyl)ethylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid is CC(Nc1nc(Cl)nn2c(C3CCC(COP(O)CP(O)O)O3)cnc12)c1ccc(Cl)cc1.

What is the InChIKey of [[5-[2-chloro-4-[1-(4-chlorophenyl)ethylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid?

The InChIKey is NTTSQRWYZNAFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N5O5P2/c1-11(12-2-4-13(20)5-3-12)23-17-18-22-8-15(26(18)25-19(21)24-17)16-7-6-14(31-16)9-30-33(29)10-32(27)28/h2-5,8,11,14,16,27-29H,6-7,9-10H2,1H3,(H,23,24,25).

What are the key properties of [[5-[2-chloro-4-[1-(4-chlorophenyl)ethylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid?

[[5-[2-chloro-4-[1-(4-chlorophenyl)ethylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid has a molecular weight of 534.28 g/mol, XLogP of 4.40, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[2-chloro-4-[1-(4-chlorophenyl)ethylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid is sourced from PubChem (CID 155228314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).