1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4-methylidenepyrimidin-2-one

C20H22F2N3O8P — CID 118016205

About 1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4-methylidenepyrimidin-2-one

1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4-methylidenepyrimidin-2-one (PubChem CID 118016205) has the molecular formula C20H22F2N3O8P and a molecular weight of 501.38 g/mol. Its IUPAC name is 1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4-methylidenepyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4-methylidenepyrimidin-2-one
• PubChem CID: 118016205
• Molecular Formula: C20H22F2N3O8P
• Molecular Weight: 501.38 g/mol
• Exact Mass: 501.11
• IUPAC Name: 1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4-methylidenepyrimidin-2-one
• SMILES: C=C1C=CN([C@@H]2O[C@H](COP(=O)(NC3CCOC3=O)Oc3ccccc3)C(O)C2(F)F)C(=O)N1
• InChI: InChI=1S/C20H22F2N3O8P/c1-12-7-9-25(19(28)23-12)18-20(21,22)16(26)15(32-18)11-31-34(29,24-14-8-10-30-17(14)27)33-13-5-3-2-4-6-13/h2-7,9,14-16,18,26H,1,8,10-11H2,(H,23,28)(H,24,29)/t14?,15-,16?,18-,34?/m1/s1
• InChIKey: FFRKGHLNDITKGG-NWGQWETCSA-N
• XLogP: 1.87
• TPSA: 135.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.38
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4-methylidenepyrimidin-2-one?

The IUPAC name of 1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4-methylidenepyrimidin-2-one (CID 118016205) is 1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4-methylidenepyrimidin-2-one.

What is the SMILES notation for 1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4-methylidenepyrimidin-2-one?

The canonical SMILES for 1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4-methylidenepyrimidin-2-one is C=C1C=CN([C@@H]2O[C@H](COP(=O)(NC3CCOC3=O)Oc3ccccc3)C(O)C2(F)F)C(=O)N1.

What is the InChIKey of 1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4-methylidenepyrimidin-2-one?

The InChIKey is FFRKGHLNDITKGG-NWGQWETCSA-N. The full InChI is InChI=1S/C20H22F2N3O8P/c1-12-7-9-25(19(28)23-12)18-20(21,22)16(26)15(32-18)11-31-34(29,24-14-8-10-30-17(14)27)33-13-5-3-2-4-6-13/h2-7,9,14-16,18,26H,1,8,10-11H2,(H,23,28)(H,24,29)/t14?,15-,16?,18-,34?/m1/s1.

What are the key properties of 1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4-methylidenepyrimidin-2-one?

1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4-methylidenepyrimidin-2-one has a molecular weight of 501.38 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4-methylidenepyrimidin-2-one is sourced from PubChem (CID 118016205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).