1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

C21H24F2N3O9P — CID 123345235

About 1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 123345235) has the molecular formula C21H24F2N3O9P and a molecular weight of 531.41 g/mol. Its IUPAC name is 1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 123345235
• Molecular Formula: C21H24F2N3O9P
• Molecular Weight: 531.41 g/mol
• Exact Mass: 531.12
• IUPAC Name: 1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CC1(C)CC(NP(=O)(OCC2OC(n3ccc(=O)[nH]c3=O)C(F)(F)C2O)Oc2ccccc2)C(=O)O1
• InChI: InChI=1S/C21H24F2N3O9P/c1-20(2)10-13(17(29)34-20)25-36(31,35-12-6-4-3-5-7-12)32-11-14-16(28)21(22,23)18(33-14)26-9-8-15(27)24-19(26)30/h3-9,13-14,16,18,28H,10-11H2,1-2H3,(H,25,31)(H,24,27,30)
• InChIKey: PZLVLQUYQSHFKL-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.41
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 123345235) is 1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is CC1(C)CC(NP(=O)(OCC2OC(n3ccc(=O)[nH]c3=O)C(F)(F)C2O)Oc2ccccc2)C(=O)O1.

What is the InChIKey of 1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is PZLVLQUYQSHFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N3O9P/c1-20(2)10-13(17(29)34-20)25-36(31,35-12-6-4-3-5-7-12)32-11-14-16(28)21(22,23)18(33-14)26-9-8-15(27)24-19(26)30/h3-9,13-14,16,18,28H,10-11H2,1-2H3,(H,25,31)(H,24,27,30).

What are the key properties of 1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?

1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 531.41 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 123345235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).