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

C22H29N4O7P2+ — CID 91132408

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

[2-amino-1-(phosphanyloxymethyl)-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]piperidin-1-ium-1-yl] dihydrogen phosphate (PubChem CID 91132408) has the molecular formula C22H29N4O7P2+ and a molecular weight of 523.44 g/mol. Its IUPAC name is [2-amino-1-(phosphanyloxymethyl)-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]piperidin-1-ium-1-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-amino-1-(phosphanyloxymethyl)-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]piperidin-1-ium-1-yl] dihydrogen phosphate
• PubChem CID: 91132408
• Molecular Formula: C22H29N4O7P2+
• Molecular Weight: 523.44 g/mol
• Exact Mass: 523.15
• IUPAC Name: [2-amino-1-(phosphanyloxymethyl)-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]piperidin-1-ium-1-yl] dihydrogen phosphate
• SMILES: NC1C(c2cc(Cc3ccc(COc4ccccn4)cc3)no2)CCC[N+]1(COP)OP(=O)(O)O
• InChI: InChI=1S/C22H28N4O7P2/c23-22-19(4-3-11-26(22,15-31-34)33-35(27,28)29)20-13-18(25-32-20)12-16-6-8-17(9-7-16)14-30-21-5-1-2-10-24-21/h1-2,5-10,13,19,22H,3-4,11-12,14-15,23,34H2,(H-,27,28,29)/p+1
• InChIKey: HKCUNXFLEJMDAX-UHFFFAOYSA-O
• XLogP: 3.01
• TPSA: 150.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.44
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-amino-1-(phosphanyloxymethyl)-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]piperidin-1-ium-1-yl] dihydrogen phosphate (CID 91132408) is [2-amino-1-(phosphanyloxymethyl)-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]piperidin-1-ium-1-yl] dihydrogen phosphate.

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

The canonical SMILES for [2-amino-1-(phosphanyloxymethyl)-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]piperidin-1-ium-1-yl] dihydrogen phosphate is NC1C(c2cc(Cc3ccc(COc4ccccn4)cc3)no2)CCC[N+]1(COP)OP(=O)(O)O.

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

The InChIKey is HKCUNXFLEJMDAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N4O7P2/c23-22-19(4-3-11-26(22,15-31-34)33-35(27,28)29)20-13-18(25-32-20)12-16-6-8-17(9-7-16)14-30-21-5-1-2-10-24-21/h1-2,5-10,13,19,22H,3-4,11-12,14-15,23,34H2,(H-,27,28,29)/p+1.

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

[2-amino-1-(phosphanyloxymethyl)-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]piperidin-1-ium-1-yl] dihydrogen phosphate has a molecular weight of 523.44 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-1-(phosphanyloxymethyl)-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]piperidin-1-ium-1-yl] dihydrogen phosphate is sourced from PubChem (CID 91132408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).