[4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate

C17H30N4O8P2-2 — CID 176866226

About [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate

[4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate (PubChem CID 176866226) has the molecular formula C17H30N4O8P2-2 and a molecular weight of 480.40 g/mol. Its IUPAC name is [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate.

Molecular Properties

• Compound Name: [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate
• PubChem CID: 176866226
• Molecular Formula: C17H30N4O8P2-2
• Molecular Weight: 480.40 g/mol
• Exact Mass: 480.15
• IUPAC Name: [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate
• SMILES: CP(=O)([O-])OCCCCc1cn(CCCC(=O)N2CC(O)CC2COP(C)(=O)[O-])nn1
• InChI: InChI=1S/C17H32N4O8P2/c1-30(24,25)28-9-4-3-6-14-11-20(19-18-14)8-5-7-17(23)21-12-16(22)10-15(21)13-29-31(2,26)27/h11,15-16,22H,3-10,12-13H2,1-2H3,(H,24,25)(H,26,27)/p-2
• InChIKey: ZIBIZBRJMUMCRJ-UHFFFAOYSA-L
• XLogP: -0.26
• TPSA: 169.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.40
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate?

The IUPAC name of [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate (CID 176866226) is [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate.

What is the SMILES notation for [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate?

The canonical SMILES for [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate is CP(=O)([O-])OCCCCc1cn(CCCC(=O)N2CC(O)CC2COP(C)(=O)[O-])nn1.

What is the InChIKey of [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate?

The InChIKey is ZIBIZBRJMUMCRJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H32N4O8P2/c1-30(24,25)28-9-4-3-6-14-11-20(19-18-14)8-5-7-17(23)21-12-16(22)10-15(21)13-29-31(2,26)27/h11,15-16,22H,3-10,12-13H2,1-2H3,(H,24,25)(H,26,27)/p-2.

What are the key properties of [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate?

[4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate has a molecular weight of 480.40 g/mol, XLogP of -0.26, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate is sourced from PubChem (CID 176866226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).