[2-amino-3-[3-[[4-[2-(3-azidophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate

C24H24N6O5P+ — CID 158417055

About [2-amino-3-[3-[[4-[2-(3-azidophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate

[2-amino-3-[3-[[4-[2-(3-azidophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate (PubChem CID 158417055) has the molecular formula C24H24N6O5P+ and a molecular weight of 507.47 g/mol. Its IUPAC name is [2-amino-3-[3-[[4-[2-(3-azidophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-amino-3-[3-[[4-[2-(3-azidophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
• PubChem CID: 158417055
• Molecular Formula: C24H24N6O5P+
• Molecular Weight: 507.47 g/mol
• Exact Mass: 507.15
• IUPAC Name: [2-amino-3-[3-[[4-[2-(3-azidophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
• SMILES: [N-]=[N+]=Nc1cccc(CCc2ccc(Cc3cc(-c4ccc[n+](COP(=O)(O)O)c4N)on3)cc2)c1
• InChI: InChI=1S/C24H23N6O5P/c25-24-22(5-2-12-30(24)16-34-36(31,32)33)23-15-21(28-35-23)14-19-10-7-17(8-11-19)6-9-18-3-1-4-20(13-18)27-29-26/h1-5,7-8,10-13,15,25H,6,9,14,16H2,(H2,31,32,33)/p+1
• InChIKey: HAAHNGLOFSTSPG-UHFFFAOYSA-O
• XLogP: 4.60
• TPSA: 171.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.47
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[[4-[2-(3-azidophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [2-amino-3-[3-[[4-[2-(3-azidophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate (CID 158417055) is [2-amino-3-[3-[[4-[2-(3-azidophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [2-amino-3-[3-[[4-[2-(3-azidophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [2-amino-3-[3-[[4-[2-(3-azidophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate is [N-]=[N+]=Nc1cccc(CCc2ccc(Cc3cc(-c4ccc[n+](COP(=O)(O)O)c4N)on3)cc2)c1.

What is the InChIKey of [2-amino-3-[3-[[4-[2-(3-azidophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?

The InChIKey is HAAHNGLOFSTSPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23N6O5P/c25-24-22(5-2-12-30(24)16-34-36(31,32)33)23-15-21(28-35-23)14-19-10-7-17(8-11-19)6-9-18-3-1-4-20(13-18)27-29-26/h1-5,7-8,10-13,15,25H,6,9,14,16H2,(H2,31,32,33)/p+1.

What are the key properties of [2-amino-3-[3-[[4-[2-(3-azidophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?

[2-amino-3-[3-[[4-[2-(3-azidophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate has a molecular weight of 507.47 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-[3-[[4-[2-(3-azidophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 158417055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).