[(1S)-1-[[(2R,3R,4R,5R)-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid

C15H19ClN3O9P — CID 118469758

About [(1S)-1-[[(2R,3R,4R,5R)-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid

[(1S)-1-[[(2R,3R,4R,5R)-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (PubChem CID 118469758) has the molecular formula C15H19ClN3O9P and a molecular weight of 451.76 g/mol. Its IUPAC name is [(1S)-1-[[(2R,3R,4R,5R)-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(1S)-1-[[(2R,3R,4R,5R)-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• PubChem CID: 118469758
• Molecular Formula: C15H19ClN3O9P
• Molecular Weight: 451.76 g/mol
• Exact Mass: 451.05
• IUPAC Name: [(1S)-1-[[(2R,3R,4R,5R)-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• SMILES: CCOC(=O)[C@@H](OC[C@H]1O[C@@H](n2cnc3ccc(Cl)nc32)[C@H](O)[C@H]1O)P(=O)(O)O
• InChI: InChI=1S/C15H19ClN3O9P/c1-2-26-14(22)15(29(23,24)25)27-5-8-10(20)11(21)13(28-8)19-6-17-7-3-4-9(16)18-12(7)19/h3-4,6,8,10-11,13,15,20-21H,2,5H2,1H3,(H2,23,24,25)/t8-,10+,11-,13-,15+/m1/s1
• InChIKey: PUPOQLUMTVBPDM-QTRGNSQVSA-N
• XLogP: -0.21
• TPSA: 173.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.76
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[[(2R,3R,4R,5R)-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The IUPAC name of [(1S)-1-[[(2R,3R,4R,5R)-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (CID 118469758) is [(1S)-1-[[(2R,3R,4R,5R)-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

What is the SMILES notation for [(1S)-1-[[(2R,3R,4R,5R)-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The canonical SMILES for [(1S)-1-[[(2R,3R,4R,5R)-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid is CCOC(=O)[C@@H](OC[C@H]1O[C@@H](n2cnc3ccc(Cl)nc32)[C@H](O)[C@H]1O)P(=O)(O)O.

What is the InChIKey of [(1S)-1-[[(2R,3R,4R,5R)-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The InChIKey is PUPOQLUMTVBPDM-QTRGNSQVSA-N. The full InChI is InChI=1S/C15H19ClN3O9P/c1-2-26-14(22)15(29(23,24)25)27-5-8-10(20)11(21)13(28-8)19-6-17-7-3-4-9(16)18-12(7)19/h3-4,6,8,10-11,13,15,20-21H,2,5H2,1H3,(H2,23,24,25)/t8-,10+,11-,13-,15+/m1/s1.

What are the key properties of [(1S)-1-[[(2R,3R,4R,5R)-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

[(1S)-1-[[(2R,3R,4R,5R)-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid has a molecular weight of 451.76 g/mol, XLogP of -0.21, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[[(2R,3R,4R,5R)-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 118469758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).