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

C20H30FN4O7P — CID 71021999

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

[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 71021999) has the molecular formula C20H30FN4O7P and a molecular weight of 488.45 g/mol. Its IUPAC name is [2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
• PubChem CID: 71021999
• Molecular Formula: C20H30FN4O7P
• Molecular Weight: 488.45 g/mol
• Exact Mass: 488.18
• IUPAC Name: [2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
• SMILES: CC(=O)OC1CC(n2cc(F)c(=O)[nH]c2=O)OC1COP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C20H30FN4O7P/c1-12(2)25(13(3)4)33(29-8-6-7-22)30-11-17-16(31-14(5)26)9-18(32-17)24-10-15(21)19(27)23-20(24)28/h10,12-13,16-18H,6,8-9,11H2,1-5H3,(H,23,27,28)
• InChIKey: PHIHLLQULJUFTC-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 135.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.45
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of [2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 71021999) is [2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

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

The canonical SMILES for [2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is CC(=O)OC1CC(n2cc(F)c(=O)[nH]c2=O)OC1COP(OCCC#N)N(C(C)C)C(C)C.

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

The InChIKey is PHIHLLQULJUFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN4O7P/c1-12(2)25(13(3)4)33(29-8-6-7-22)30-11-17-16(31-14(5)26)9-18(32-17)24-10-15(21)19(27)23-20(24)28/h10,12-13,16-18H,6,8-9,11H2,1-5H3,(H,23,27,28).

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

[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 488.45 g/mol, XLogP of 2.19, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 71021999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).