[2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate

C21H19FN5O6P — CID 138721166

About [2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate

[2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate (PubChem CID 138721166) has the molecular formula C21H19FN5O6P and a molecular weight of 487.38 g/mol. Its IUPAC name is [2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
• PubChem CID: 138721166
• Molecular Formula: C21H19FN5O6P
• Molecular Weight: 487.38 g/mol
• Exact Mass: 487.11
• IUPAC Name: [2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
• SMILES: Nc1c(-c2cc(Cc3ccc(OCc4ccnc(F)c4)nc3)no2)ccc[n+]1COP(=O)([O-])O
• InChI: InChI=1S/C21H19FN5O6P/c22-19-9-15(5-6-24-19)12-31-20-4-3-14(11-25-20)8-16-10-18(33-26-16)17-2-1-7-27(21(17)23)13-32-34(28,29)30/h1-7,9-11,23H,8,12-13H2,(H2,28,29,30)
• InChIKey: ZJGYHBCMGIYBJP-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 160.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.38
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?

The IUPAC name of [2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate (CID 138721166) is [2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate.

What is the SMILES notation for [2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?

The canonical SMILES for [2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate is Nc1c(-c2cc(Cc3ccc(OCc4ccnc(F)c4)nc3)no2)ccc[n+]1COP(=O)([O-])O.

What is the InChIKey of [2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?

The InChIKey is ZJGYHBCMGIYBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN5O6P/c22-19-9-15(5-6-24-19)12-31-20-4-3-14(11-25-20)8-16-10-18(33-26-16)17-2-1-7-27(21(17)23)13-32-34(28,29)30/h1-7,9-11,23H,8,12-13H2,(H2,28,29,30).

What are the key properties of [2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?

[2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate has a molecular weight of 487.38 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate is sourced from PubChem (CID 138721166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).