[4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-(4,4-dimethyl-3-oxopentyl)phosphinic acid

C18H40N3O9P3 — CID 166005397

About [4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-(4,4-dimethyl-3-oxopentyl)phosphinic acid

[4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-(4,4-dimethyl-3-oxopentyl)phosphinic acid (PubChem CID 166005397) has the molecular formula C18H40N3O9P3 and a molecular weight of 535.45 g/mol. Its IUPAC name is [4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-(4,4-dimethyl-3-oxopentyl)phosphinic acid.

Molecular Properties

• Compound Name: [4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-(4,4-dimethyl-3-oxopentyl)phosphinic acid
• PubChem CID: 166005397
• Molecular Formula: C18H40N3O9P3
• Molecular Weight: 535.45 g/mol
• Exact Mass: 535.20
• IUPAC Name: [4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-(4,4-dimethyl-3-oxopentyl)phosphinic acid
• SMILES: CC(C)(C)C(=O)CCP(=O)(O)CN1CCN(CP(=O)(O)CO)CCN(CP(=O)(O)CO)CC1
• InChI: InChI=1S/C18H40N3O9P3/c1-18(2,3)17(24)4-11-31(25,26)12-19-5-7-20(13-32(27,28)15-22)9-10-21(8-6-19)14-33(29,30)16-23/h22-23H,4-16H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)
• InChIKey: FRNDAUSGYFQKBI-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 179.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.45
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-(4,4-dimethyl-3-oxopentyl)phosphinic acid?

The IUPAC name of [4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-(4,4-dimethyl-3-oxopentyl)phosphinic acid (CID 166005397) is [4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-(4,4-dimethyl-3-oxopentyl)phosphinic acid.

What is the SMILES notation for [4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-(4,4-dimethyl-3-oxopentyl)phosphinic acid?

The canonical SMILES for [4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-(4,4-dimethyl-3-oxopentyl)phosphinic acid is CC(C)(C)C(=O)CCP(=O)(O)CN1CCN(CP(=O)(O)CO)CCN(CP(=O)(O)CO)CC1.

What is the InChIKey of [4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-(4,4-dimethyl-3-oxopentyl)phosphinic acid?

The InChIKey is FRNDAUSGYFQKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N3O9P3/c1-18(2,3)17(24)4-11-31(25,26)12-19-5-7-20(13-32(27,28)15-22)9-10-21(8-6-19)14-33(29,30)16-23/h22-23H,4-16H2,1-3H3,(H,25,26)(H,27,28)(H,29,30).

What are the key properties of [4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-(4,4-dimethyl-3-oxopentyl)phosphinic acid?

[4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-(4,4-dimethyl-3-oxopentyl)phosphinic acid has a molecular weight of 535.45 g/mol, XLogP of 0.49, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-(4,4-dimethyl-3-oxopentyl)phosphinic acid is sourced from PubChem (CID 166005397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).