[[(2R,3S,4R,5S)-5-[6-chloro-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C20H24ClFN4O9P2 — CID 167337552

About [[(2R,3S,4R,5S)-5-[6-chloro-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5S)-5-[6-chloro-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 167337552) has the molecular formula C20H24ClFN4O9P2 and a molecular weight of 580.83 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-5-[6-chloro-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5S)-5-[6-chloro-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 167337552
• Molecular Formula: C20H24ClFN4O9P2
• Molecular Weight: 580.83 g/mol
• Exact Mass: 580.07
• IUPAC Name: [[(2R,3S,4R,5S)-5-[6-chloro-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: C[C@H](Nc1cc(Cl)nn2c([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)cnc12)c1cccc(F)c1
• InChI: InChI=1S/C20H24ClFN4O9P2/c1-10(11-3-2-4-12(22)5-11)24-13-6-16(21)25-26-14(7-23-20(13)26)19-18(28)17(27)15(35-19)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-19,24,27-28H,8-9H2,1H3,(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,19-/m0/s1
• InChIKey: AQYZFBPRIDCTHQ-JNMNRVMHSA-N
• XLogP: 2.19
• TPSA: 195.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.83
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	6
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 [[(2R,3S,4R,5S)-5-[6-chloro-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,4R,5S)-5-[6-chloro-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 167337552) is [[(2R,3S,4R,5S)-5-[6-chloro-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3S,4R,5S)-5-[6-chloro-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3S,4R,5S)-5-[6-chloro-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is C[C@H](Nc1cc(Cl)nn2c([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)cnc12)c1cccc(F)c1.

What is the InChIKey of [[(2R,3S,4R,5S)-5-[6-chloro-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is AQYZFBPRIDCTHQ-JNMNRVMHSA-N. The full InChI is InChI=1S/C20H24ClFN4O9P2/c1-10(11-3-2-4-12(22)5-11)24-13-6-16(21)25-26-14(7-23-20(13)26)19-18(28)17(27)15(35-19)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-19,24,27-28H,8-9H2,1H3,(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,19-/m0/s1.

What are the key properties of [[(2R,3S,4R,5S)-5-[6-chloro-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3S,4R,5S)-5-[6-chloro-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 580.83 g/mol, XLogP of 2.19, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5S)-5-[6-chloro-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 167337552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).