[[5-(4-amino-6-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C21H33FN3O10P — CID 164881858

About [[5-(4-amino-6-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[5-(4-amino-6-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 164881858) has the molecular formula C21H33FN3O10P and a molecular weight of 537.48 g/mol. Its IUPAC name is [[5-(4-amino-6-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[5-(4-amino-6-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 164881858
• Molecular Formula: C21H33FN3O10P
• Molecular Weight: 537.48 g/mol
• Exact Mass: 537.19
• IUPAC Name: [[5-(4-amino-6-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OCC1CCC(n2c(F)cc(N)nc2=O)O1
• InChI: InChI=1S/C21H33FN3O10P/c1-20(2,3)17(26)30-11-33-36(29,34-12-31-18(27)21(4,5)6)32-10-13-7-8-16(35-13)25-14(22)9-15(23)24-19(25)28/h9,13,16H,7-8,10-12H2,1-6H3,(H2,23,24,28)
• InChIKey: WBWCQRDDKSCAJI-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 167.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.48
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-(4-amino-6-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[5-(4-amino-6-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 164881858) is [[5-(4-amino-6-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[5-(4-amino-6-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [[5-(4-amino-6-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OCC1CCC(n2c(F)cc(N)nc2=O)O1.

What is the InChIKey of [[5-(4-amino-6-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is WBWCQRDDKSCAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN3O10P/c1-20(2,3)17(26)30-11-33-36(29,34-12-31-18(27)21(4,5)6)32-10-13-7-8-16(35-13)25-14(22)9-15(23)24-19(25)28/h9,13,16H,7-8,10-12H2,1-6H3,(H2,23,24,28).

What are the key properties of [[5-(4-amino-6-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[[5-(4-amino-6-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 537.48 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(4-amino-6-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 164881858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).