4-(18F)fluorobutyl-tri(pyrimidin-4-yl)phosphanium

C16H17FN6P+ — CID 158796233

IUPAC4-(18F)fluorobutyl-tri(pyrimidin-4-yl)phosphanium
SMILES[18F]CCCC[P+](c1ccncn1)(c1ccncn1)c1ccncn1
InChIInChI=1S/C16H17FN6P/c17-6-1-2-10-24(14-3-7-18-11-21-14,15-4-8-19-12-22-15)16-5-9-20-13-23-16/h3-5,7-9,11-13H,1-2,6,10H2/q+1/i17-1
InChIKeyISWYMNGAXURZDM-SJPDSGJFSA-N
MW342.33 g/mol
LogP1.10
Rot. Bonds7

About 4-(18F)fluorobutyl-tri(pyrimidin-4-yl)phosphanium

4-(18F)fluorobutyl-tri(pyrimidin-4-yl)phosphanium (PubChem CID 158796233) has the molecular formula C16H17FN6P+ and a molecular weight of 342.33 g/mol. Its IUPAC name is 4-(18F)fluorobutyl-tri(pyrimidin-4-yl)phosphanium.

Molecular Properties

Compound Name4-(18F)fluorobutyl-tri(pyrimidin-4-yl)phosphanium
PubChem CID158796233
Molecular FormulaC16H17FN6P+
Molecular Weight342.33 g/mol
Exact Mass342.13
IUPAC Name4-(18F)fluorobutyl-tri(pyrimidin-4-yl)phosphanium
SMILES[18F]CCCC[P+](c1ccncn1)(c1ccncn1)c1ccncn1
InChIInChI=1S/C16H17FN6P/c17-6-1-2-10-24(14-3-7-18-11-21-14,15-4-8-19-12-22-15)16-5-9-20-13-23-16/h3-5,7-9,11-13H,1-2,6,10H2/q+1/i17-1
InChIKeyISWYMNGAXURZDM-SJPDSGJFSA-N
XLogP1.10
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(18F)fluorobutyl-tri(pyrimidin-4-yl)phosphanium?
The IUPAC name of 4-(18F)fluorobutyl-tri(pyrimidin-4-yl)phosphanium (CID 158796233) is 4-(18F)fluorobutyl-tri(pyrimidin-4-yl)phosphanium.
What is the SMILES notation for 4-(18F)fluorobutyl-tri(pyrimidin-4-yl)phosphanium?
The canonical SMILES for 4-(18F)fluorobutyl-tri(pyrimidin-4-yl)phosphanium is [18F]CCCC[P+](c1ccncn1)(c1ccncn1)c1ccncn1.
What is the InChIKey of 4-(18F)fluorobutyl-tri(pyrimidin-4-yl)phosphanium?
The InChIKey is ISWYMNGAXURZDM-SJPDSGJFSA-N. The full InChI is InChI=1S/C16H17FN6P/c17-6-1-2-10-24(14-3-7-18-11-21-14,15-4-8-19-12-22-15)16-5-9-20-13-23-16/h3-5,7-9,11-13H,1-2,6,10H2/q+1/i17-1.
What are the key properties of 4-(18F)fluorobutyl-tri(pyrimidin-4-yl)phosphanium?
4-(18F)fluorobutyl-tri(pyrimidin-4-yl)phosphanium has a molecular weight of 342.33 g/mol, XLogP of 1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(18F)fluorobutyl-tri(pyrimidin-4-yl)phosphanium is sourced from PubChem (CID 158796233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).