[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]propoxy] hypoiodite

C21H36IN4O9P — CID 155737060

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

[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]propoxy] hypoiodite (PubChem CID 155737060) has the molecular formula C21H36IN4O9P and a molecular weight of 646.42 g/mol. Its IUPAC name is [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]propoxy] hypoiodite.

Molecular Properties

• Compound Name: [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]propoxy] hypoiodite
• PubChem CID: 155737060
• Molecular Formula: C21H36IN4O9P
• Molecular Weight: 646.42 g/mol
• Exact Mass: 646.13
• IUPAC Name: [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]propoxy] hypoiodite
• SMILES: COCCOCC(OC(COOI)COP(OCCC#N)N(C(C)C)C(C)C)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C21H36IN4O9P/c1-16(2)26(17(3)4)36(32-10-6-8-23)33-14-18(13-31-35-22)34-20(15-30-12-11-29-5)25-9-7-19(27)24-21(25)28/h7,9,16-18,20H,6,10-15H2,1-5H3,(H,24,27,28)
• InChIKey: LAESNKVMEIDELM-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 146.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.42
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-(2-methoxyethoxy)ethoxy]propoxy] hypoiodite?

The IUPAC name of [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]propoxy] hypoiodite (CID 155737060) is [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]propoxy] 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-(2-methoxyethoxy)ethoxy]propoxy] hypoiodite?

The canonical SMILES for [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]propoxy] hypoiodite is COCCOCC(OC(COOI)COP(OCCC#N)N(C(C)C)C(C)C)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-(2-methoxyethoxy)ethoxy]propoxy] hypoiodite?

The InChIKey is LAESNKVMEIDELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36IN4O9P/c1-16(2)26(17(3)4)36(32-10-6-8-23)33-14-18(13-31-35-22)34-20(15-30-12-11-29-5)25-9-7-19(27)24-21(25)28/h7,9,16-18,20H,6,10-15H2,1-5H3,(H,24,27,28).

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

[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]propoxy] hypoiodite has a molecular weight of 646.42 g/mol, XLogP of 2.67, 20 rotatable bonds, 1 hydrogen bond donors, and 12 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-(2-methoxyethoxy)ethoxy]propoxy] hypoiodite is sourced from PubChem (CID 155737060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).