3-[(fluoroamino)methyl]pentyl-[2-[2-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethoxy]phosphinic acid

C25H36FN3O12P2 — CID 167709842

About 3-[(fluoroamino)methyl]pentyl-[2-[2-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethoxy]phosphinic acid

3-[(fluoroamino)methyl]pentyl-[2-[2-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethoxy]phosphinic acid (PubChem CID 167709842) has the molecular formula C25H36FN3O12P2 and a molecular weight of 651.52 g/mol. Its IUPAC name is 3-[(fluoroamino)methyl]pentyl-[2-[2-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethoxy]phosphinic acid.

Molecular Properties

• Compound Name: 3-[(fluoroamino)methyl]pentyl-[2-[2-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethoxy]phosphinic acid
• PubChem CID: 167709842
• Molecular Formula: C25H36FN3O12P2
• Molecular Weight: 651.52 g/mol
• Exact Mass: 651.18
• IUPAC Name: 3-[(fluoroamino)methyl]pentyl-[2-[2-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethoxy]phosphinic acid
• SMILES: CCC(CCP(=O)(O)OCCn1c(=O)c2cc3c(=O)n(CCOP(=O)(O)OCC(CC)CO)c(=O)c3cc2c1=O)CNF
• InChI: InChI=1S/C25H36FN3O12P2/c1-3-16(13-27-26)5-10-42(35,36)39-8-6-28-22(31)18-11-20-21(12-19(18)23(28)32)25(34)29(24(20)33)7-9-40-43(37,38)41-15-17(4-2)14-30/h11-12,16-17,27,30H,3-10,13-15H2,1-2H3,(H,35,36)(H,37,38)
• InChIKey: LWRCCGFYLNWYEW-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 212.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.52
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(fluoroamino)methyl]pentyl-[2-[2-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethoxy]phosphinic acid?

The IUPAC name of 3-[(fluoroamino)methyl]pentyl-[2-[2-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethoxy]phosphinic acid (CID 167709842) is 3-[(fluoroamino)methyl]pentyl-[2-[2-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethoxy]phosphinic acid.

What is the SMILES notation for 3-[(fluoroamino)methyl]pentyl-[2-[2-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethoxy]phosphinic acid?

The canonical SMILES for 3-[(fluoroamino)methyl]pentyl-[2-[2-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethoxy]phosphinic acid is CCC(CCP(=O)(O)OCCn1c(=O)c2cc3c(=O)n(CCOP(=O)(O)OCC(CC)CO)c(=O)c3cc2c1=O)CNF.

What is the InChIKey of 3-[(fluoroamino)methyl]pentyl-[2-[2-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethoxy]phosphinic acid?

The InChIKey is LWRCCGFYLNWYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN3O12P2/c1-3-16(13-27-26)5-10-42(35,36)39-8-6-28-22(31)18-11-20-21(12-19(18)23(28)32)25(34)29(24(20)33)7-9-40-43(37,38)41-15-17(4-2)14-30/h11-12,16-17,27,30H,3-10,13-15H2,1-2H3,(H,35,36)(H,37,38).

What are the key properties of 3-[(fluoroamino)methyl]pentyl-[2-[2-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethoxy]phosphinic acid?

3-[(fluoroamino)methyl]pentyl-[2-[2-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethoxy]phosphinic acid has a molecular weight of 651.52 g/mol, XLogP of 1.16, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(fluoroamino)methyl]pentyl-[2-[2-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethoxy]phosphinic acid is sourced from PubChem (CID 167709842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).