[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate

C21H32F2N3O9P — CID 145072934

About [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate

[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 145072934) has the molecular formula C21H32F2N3O9P and a molecular weight of 539.47 g/mol. Its IUPAC name is [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 145072934
• Molecular Formula: C21H32F2N3O9P
• Molecular Weight: 539.47 g/mol
• Exact Mass: 539.18
• IUPAC Name: [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCOP(OCOC(=O)C(C)(C)C)OCC1CC(F)(F)C(n2ccc(N)nc2=O)O1
• InChI: InChI=1S/C21H32F2N3O9P/c1-19(2,3)16(27)30-11-33-36(34-12-31-17(28)20(4,5)6)32-10-13-9-21(22,23)15(35-13)26-8-7-14(24)25-18(26)29/h7-8,13,15H,9-12H2,1-6H3,(H2,24,25,29)
• InChIKey: AQZWWGVUWCEWTF-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 150.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.47
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate (CID 145072934) is [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate.

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

The canonical SMILES for [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(OCOC(=O)C(C)(C)C)OCC1CC(F)(F)C(n2ccc(N)nc2=O)O1.

What is the InChIKey of [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is AQZWWGVUWCEWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2N3O9P/c1-19(2,3)16(27)30-11-33-36(34-12-31-17(28)20(4,5)6)32-10-13-9-21(22,23)15(35-13)26-8-7-14(24)25-18(26)29/h7-8,13,15H,9-12H2,1-6H3,(H2,24,25,29).

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

[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 539.47 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 145072934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).