[2-amino-3-[3-[(2-phenylmethoxy-4-pyridinyl)methyl]-1,2-oxazol-5-yl]-1,2-dihydropyridin-1-ium-1-yl]methyl methyl hydrogen phosphate

C23H26N4O6P+ — CID 155736569

About [2-amino-3-[3-[(2-phenylmethoxy-4-pyridinyl)methyl]-1,2-oxazol-5-yl]-1,2-dihydropyridin-1-ium-1-yl]methyl methyl hydrogen phosphate

[2-amino-3-[3-[(2-phenylmethoxy-4-pyridinyl)methyl]-1,2-oxazol-5-yl]-1,2-dihydropyridin-1-ium-1-yl]methyl methyl hydrogen phosphate (PubChem CID 155736569) has the molecular formula C23H26N4O6P+ and a molecular weight of 485.46 g/mol. Its IUPAC name is [2-amino-3-[3-[(2-phenylmethoxy-4-pyridinyl)methyl]-1,2-oxazol-5-yl]-1,2-dihydropyridin-1-ium-1-yl]methyl methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [2-amino-3-[3-[(2-phenylmethoxy-4-pyridinyl)methyl]-1,2-oxazol-5-yl]-1,2-dihydropyridin-1-ium-1-yl]methyl methyl hydrogen phosphate
• PubChem CID: 155736569
• Molecular Formula: C23H26N4O6P+
• Molecular Weight: 485.46 g/mol
• Exact Mass: 485.16
• IUPAC Name: [2-amino-3-[3-[(2-phenylmethoxy-4-pyridinyl)methyl]-1,2-oxazol-5-yl]-1,2-dihydropyridin-1-ium-1-yl]methyl methyl hydrogen phosphate
• SMILES: COP(=O)(O)OC[NH+]1C=CC=C(c2cc(Cc3ccnc(OCc4ccccc4)c3)no2)C1N
• InChI: InChI=1S/C23H25N4O6P/c1-30-34(28,29)32-16-27-11-5-8-20(23(27)24)21-14-19(26-33-21)12-18-9-10-25-22(13-18)31-15-17-6-3-2-4-7-17/h2-11,13-14,23H,12,15-16,24H2,1H3,(H,28,29)/p+1
• InChIKey: PYNUGCSYBJECDC-UHFFFAOYSA-O
• XLogP: 2.04
• TPSA: 134.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.46
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[(2-phenylmethoxy-4-pyridinyl)methyl]-1,2-oxazol-5-yl]-1,2-dihydropyridin-1-ium-1-yl]methyl methyl hydrogen phosphate?

The IUPAC name of [2-amino-3-[3-[(2-phenylmethoxy-4-pyridinyl)methyl]-1,2-oxazol-5-yl]-1,2-dihydropyridin-1-ium-1-yl]methyl methyl hydrogen phosphate (CID 155736569) is [2-amino-3-[3-[(2-phenylmethoxy-4-pyridinyl)methyl]-1,2-oxazol-5-yl]-1,2-dihydropyridin-1-ium-1-yl]methyl methyl hydrogen phosphate.

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

The canonical SMILES for [2-amino-3-[3-[(2-phenylmethoxy-4-pyridinyl)methyl]-1,2-oxazol-5-yl]-1,2-dihydropyridin-1-ium-1-yl]methyl methyl hydrogen phosphate is COP(=O)(O)OC[NH+]1C=CC=C(c2cc(Cc3ccnc(OCc4ccccc4)c3)no2)C1N.

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

The InChIKey is PYNUGCSYBJECDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N4O6P/c1-30-34(28,29)32-16-27-11-5-8-20(23(27)24)21-14-19(26-33-21)12-18-9-10-25-22(13-18)31-15-17-6-3-2-4-7-17/h2-11,13-14,23H,12,15-16,24H2,1H3,(H,28,29)/p+1.

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

[2-amino-3-[3-[(2-phenylmethoxy-4-pyridinyl)methyl]-1,2-oxazol-5-yl]-1,2-dihydropyridin-1-ium-1-yl]methyl methyl hydrogen phosphate has a molecular weight of 485.46 g/mol, XLogP of 2.04, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-[3-[(2-phenylmethoxy-4-pyridinyl)methyl]-1,2-oxazol-5-yl]-1,2-dihydropyridin-1-ium-1-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 155736569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).