[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methoxyethoxy)-1-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethoxy]propyl] hypoiodite

C26H43IN7O8P — CID 155737056

About [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methoxyethoxy)-1-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethoxy]propyl] hypoiodite

[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methoxyethoxy)-1-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethoxy]propyl] hypoiodite (PubChem CID 155737056) has the molecular formula C26H43IN7O8P and a molecular weight of 739.55 g/mol. Its IUPAC name is [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methoxyethoxy)-1-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethoxy]propyl] hypoiodite.

Molecular Properties

• Compound Name: [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methoxyethoxy)-1-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethoxy]propyl] hypoiodite
• PubChem CID: 155737056
• Molecular Formula: C26H43IN7O8P
• Molecular Weight: 739.55 g/mol
• Exact Mass: 739.20
• IUPAC Name: [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methoxyethoxy)-1-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethoxy]propyl] hypoiodite
• SMILES: COCCOCC(OC(COI)COP(OCCC#N)N(C(C)C)C(C)C)n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
• InChI: InChI=1S/C26H43IN7O8P/c1-17(2)24(35)31-26-30-23-22(25(36)32-26)29-16-33(23)21(15-38-12-11-37-7)42-20(13-39-27)14-41-43(40-10-8-9-28)34(18(3)4)19(5)6/h16-21H,8,10-15H2,1-7H3,(H2,30,31,32,35,36)
• InChIKey: XWSDUAMSVBUFTA-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 175.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.55
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[2-(2-methoxyethoxy)-1-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethoxy]propyl] hypoiodite?

The IUPAC name of [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methoxyethoxy)-1-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethoxy]propyl] hypoiodite (CID 155737056) is [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methoxyethoxy)-1-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethoxy]propyl] hypoiodite.

What is the SMILES notation for [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methoxyethoxy)-1-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethoxy]propyl] hypoiodite?

The canonical SMILES for [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methoxyethoxy)-1-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethoxy]propyl] hypoiodite is COCCOCC(OC(COI)COP(OCCC#N)N(C(C)C)C(C)C)n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.

What is the InChIKey of [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methoxyethoxy)-1-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethoxy]propyl] hypoiodite?

The InChIKey is XWSDUAMSVBUFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43IN7O8P/c1-17(2)24(35)31-26-30-23-22(25(36)32-26)29-16-33(23)21(15-38-12-11-37-7)42-20(13-39-27)14-41-43(40-10-8-9-28)34(18(3)4)19(5)6/h16-21H,8,10-15H2,1-7H3,(H2,30,31,32,35,36).

What are the key properties of [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methoxyethoxy)-1-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethoxy]propyl] hypoiodite?

[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methoxyethoxy)-1-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethoxy]propyl] hypoiodite has a molecular weight of 739.55 g/mol, XLogP of 3.92, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methoxyethoxy)-1-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethoxy]propyl] hypoiodite is sourced from PubChem (CID 155737056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).