2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-tert-butylphosphinic acid

C18H38NO9P — CID 153447698

About 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-tert-butylphosphinic acid

2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-tert-butylphosphinic acid (PubChem CID 153447698) has the molecular formula C18H38NO9P and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-tert-butylphosphinic acid.

Molecular Properties

• Compound Name: 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-tert-butylphosphinic acid
• PubChem CID: 153447698
• Molecular Formula: C18H38NO9P
• Molecular Weight: 443.47 g/mol
• Exact Mass: 443.23
• IUPAC Name: 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-tert-butylphosphinic acid
• SMILES: CC(C)(C)OCCOC1OC(CO)C(OCCOP(=O)(O)C(C)(C)C)C(O)C1N
• InChI: InChI=1S/C18H38NO9P/c1-17(2,3)26-9-7-25-16-13(19)14(21)15(12(11-20)28-16)24-8-10-27-29(22,23)18(4,5)6/h12-16,20-21H,7-11,19H2,1-6H3,(H,22,23)
• InChIKey: REWOVFKAUDLGHU-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 149.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.47
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-tert-butylphosphinic acid?

The IUPAC name of 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-tert-butylphosphinic acid (CID 153447698) is 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-tert-butylphosphinic acid.

What is the SMILES notation for 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-tert-butylphosphinic acid?

The canonical SMILES for 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-tert-butylphosphinic acid is CC(C)(C)OCCOC1OC(CO)C(OCCOP(=O)(O)C(C)(C)C)C(O)C1N.

What is the InChIKey of 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-tert-butylphosphinic acid?

The InChIKey is REWOVFKAUDLGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38NO9P/c1-17(2,3)26-9-7-25-16-13(19)14(21)15(12(11-20)28-16)24-8-10-27-29(22,23)18(4,5)6/h12-16,20-21H,7-11,19H2,1-6H3,(H,22,23).

What are the key properties of 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-tert-butylphosphinic acid?

2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-tert-butylphosphinic acid has a molecular weight of 443.47 g/mol, XLogP of 0.61, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-tert-butylphosphinic acid is sourced from PubChem (CID 153447698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).