[4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

C22H33N4O9P — CID 164665559

About [4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

[4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 164665559) has the molecular formula C22H33N4O9P and a molecular weight of 528.50 g/mol. Its IUPAC name is [4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
• PubChem CID: 164665559
• Molecular Formula: C22H33N4O9P
• Molecular Weight: 528.50 g/mol
• Exact Mass: 528.20
• IUPAC Name: [4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
• SMILES: CC(=O)OC1C(COP(OCCC#N)N(C(C)C)C(C)C)OC(n2ccc(=O)[nH]c2=O)C1OC(C)=O
• InChI: InChI=1S/C22H33N4O9P/c1-13(2)26(14(3)4)36(31-11-7-9-23)32-12-17-19(33-15(5)27)20(34-16(6)28)21(35-17)25-10-8-18(29)24-22(25)30/h8,10,13-14,17,19-21H,7,11-12H2,1-6H3,(H,24,29,30)
• InChIKey: QUNYGIBAHMVXKK-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 162.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	1.59
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?

The IUPAC name of [4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 164665559) is [4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

What is the SMILES notation for [4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?

The canonical SMILES for [4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is CC(=O)OC1C(COP(OCCC#N)N(C(C)C)C(C)C)OC(n2ccc(=O)[nH]c2=O)C1OC(C)=O.

What is the InChIKey of [4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?

The InChIKey is QUNYGIBAHMVXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N4O9P/c1-13(2)26(14(3)4)36(31-11-7-9-23)32-12-17-19(33-15(5)27)20(34-16(6)28)21(35-17)25-10-8-18(29)24-22(25)30/h8,10,13-14,17,19-21H,7,11-12H2,1-6H3,(H,24,29,30).

What are the key properties of [4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?

[4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 528.50 g/mol, XLogP of 1.59, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 164665559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).