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

C17H24ClN3O10P2 — CID 165176223

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

[[(2R,3S,4R)-5-(6-chloro-8-cyclopentyloxyimidazo[1,2-b]pyridazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 165176223) has the molecular formula C17H24ClN3O10P2 and a molecular weight of 527.79 g/mol. Its IUPAC name is [[(2R,3S,4R)-5-(6-chloro-8-cyclopentyloxyimidazo[1,2-b]pyridazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R)-5-(6-chloro-8-cyclopentyloxyimidazo[1,2-b]pyridazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 165176223
• Molecular Formula: C17H24ClN3O10P2
• Molecular Weight: 527.79 g/mol
• Exact Mass: 527.06
• IUPAC Name: [[(2R,3S,4R)-5-(6-chloro-8-cyclopentyloxyimidazo[1,2-b]pyridazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OC[C@H]1OC(c2cnc3c(OC4CCCC4)cc(Cl)nn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H24ClN3O10P2/c18-13-5-11(30-9-3-1-2-4-9)17-19-6-10(21(17)20-13)16-15(23)14(22)12(31-16)7-29-33(27,28)8-32(24,25)26/h5-6,9,12,14-16,22-23H,1-4,7-8H2,(H,27,28)(H2,24,25,26)/t12-,14-,15-,16?/m1/s1
• InChIKey: ZAJYMDRUHZIODJ-KCMBKRDQSA-N
• XLogP: 1.20
• TPSA: 193.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.79
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	5
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)-5-(6-chloro-8-cyclopentyloxyimidazo[1,2-b]pyridazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,4R)-5-(6-chloro-8-cyclopentyloxyimidazo[1,2-b]pyridazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 165176223) is [[(2R,3S,4R)-5-(6-chloro-8-cyclopentyloxyimidazo[1,2-b]pyridazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

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

The canonical SMILES for [[(2R,3S,4R)-5-(6-chloro-8-cyclopentyloxyimidazo[1,2-b]pyridazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1OC(c2cnc3c(OC4CCCC4)cc(Cl)nn23)[C@H](O)[C@@H]1O.

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

The InChIKey is ZAJYMDRUHZIODJ-KCMBKRDQSA-N. The full InChI is InChI=1S/C17H24ClN3O10P2/c18-13-5-11(30-9-3-1-2-4-9)17-19-6-10(21(17)20-13)16-15(23)14(22)12(31-16)7-29-33(27,28)8-32(24,25)26/h5-6,9,12,14-16,22-23H,1-4,7-8H2,(H,27,28)(H2,24,25,26)/t12-,14-,15-,16?/m1/s1.

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

[[(2R,3S,4R)-5-(6-chloro-8-cyclopentyloxyimidazo[1,2-b]pyridazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 527.79 g/mol, XLogP of 1.20, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R)-5-(6-chloro-8-cyclopentyloxyimidazo[1,2-b]pyridazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 165176223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).