[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate

C23H36F2N3O9P — CID 153339508

About [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate

[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate (PubChem CID 153339508) has the molecular formula C23H36F2N3O9P and a molecular weight of 567.52 g/mol. Its IUPAC name is [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate
• PubChem CID: 153339508
• Molecular Formula: C23H36F2N3O9P
• Molecular Weight: 567.52 g/mol
• Exact Mass: 567.22
• IUPAC Name: [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate
• SMILES: CC(C)(C)CC(=O)OCOP(OCOC(=O)CC(C)(C)C)OCC1CC(F)(F)C(n2ccc(N)nc2=O)O1
• InChI: InChI=1S/C23H36F2N3O9P/c1-21(2,3)10-17(29)32-13-35-38(36-14-33-18(30)11-22(4,5)6)34-12-15-9-23(24,25)19(37-15)28-8-7-16(26)27-20(28)31/h7-8,15,19H,9-14H2,1-6H3,(H2,26,27,31)
• InChIKey: UUZWMFUBUZSWBK-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 150.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.52
LogP ≤ 5	3.90
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-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate?

The IUPAC name of [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate (CID 153339508) is [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate.

What is the SMILES notation for [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate?

The canonical SMILES for [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OCOP(OCOC(=O)CC(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-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate?

The InChIKey is UUZWMFUBUZSWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F2N3O9P/c1-21(2,3)10-17(29)32-13-35-38(36-14-33-18(30)11-22(4,5)6)34-12-15-9-23(24,25)19(37-15)28-8-7-16(26)27-20(28)31/h7-8,15,19H,9-14H2,1-6H3,(H2,26,27,31).

What are the key properties of [[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate?

[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate has a molecular weight of 567.52 g/mol, XLogP of 3.90, 12 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-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate is sourced from PubChem (CID 153339508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).