[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]propyl] hypoiodite

C18H29FIN4O6P — CID 155737068

About [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]propyl] hypoiodite

[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]propyl] hypoiodite (PubChem CID 155737068) has the molecular formula C18H29FIN4O6P and a molecular weight of 574.33 g/mol. Its IUPAC name is [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]propyl] hypoiodite.

Molecular Properties

• Compound Name: [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]propyl] hypoiodite
• PubChem CID: 155737068
• Molecular Formula: C18H29FIN4O6P
• Molecular Weight: 574.33 g/mol
• Exact Mass: 574.09
• IUPAC Name: [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]propyl] hypoiodite
• SMILES: CC(C)N(C(C)C)P(OCCC#N)OCC(COI)OC(CF)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H29FIN4O6P/c1-13(2)24(14(3)4)31(28-9-5-7-21)29-12-15(11-27-20)30-17(10-19)23-8-6-16(25)22-18(23)26/h6,8,13-15,17H,5,9-12H2,1-4H3,(H,22,25,26)
• InChIKey: YQKWNXMNWSSQLI-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 118.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.33
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]propyl] hypoiodite?

The IUPAC name of [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]propyl] hypoiodite (CID 155737068) is [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]propyl] hypoiodite.

What is the SMILES notation for [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]propyl] hypoiodite?

The canonical SMILES for [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]propyl] hypoiodite is CC(C)N(C(C)C)P(OCCC#N)OCC(COI)OC(CF)n1ccc(=O)[nH]c1=O.

What is the InChIKey of [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]propyl] hypoiodite?

The InChIKey is YQKWNXMNWSSQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FIN4O6P/c1-13(2)24(14(3)4)31(28-9-5-7-21)29-12-15(11-27-20)30-17(10-19)23-8-6-16(25)22-18(23)26/h6,8,13-15,17H,5,9-12H2,1-4H3,(H,22,25,26).

What are the key properties of [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]propyl] hypoiodite?

[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]propyl] hypoiodite has a molecular weight of 574.33 g/mol, XLogP of 3.05, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]propyl] hypoiodite is sourced from PubChem (CID 155737068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).