ethyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C20H25F2N4O7P — CID 142319611

About ethyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 142319611) has the molecular formula C20H25F2N4O7P and a molecular weight of 502.41 g/mol. Its IUPAC name is ethyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 142319611
• Molecular Formula: C20H25F2N4O7P
• Molecular Weight: 502.41 g/mol
• Exact Mass: 502.14
• IUPAC Name: ethyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(OCC1CC(F)(F)C(n2ccc(N)nc2=O)O1)Oc1ccccc1
• InChI: InChI=1S/C20H25F2N4O7P/c1-3-30-17(27)13(2)25-34(29,33-14-7-5-4-6-8-14)31-12-15-11-20(21,22)18(32-15)26-10-9-16(23)24-19(26)28/h4-10,13,15,18H,3,11-12H2,1-2H3,(H,25,29)(H2,23,24,28)/t13-,15?,18?,34?/m0/s1
• InChIKey: IKAVXWDJEGSGKY-OBNAXEGPSA-N
• XLogP: 2.49
• TPSA: 144.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.41
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
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 ethyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 142319611) is ethyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OCC1CC(F)(F)C(n2ccc(N)nc2=O)O1)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is IKAVXWDJEGSGKY-OBNAXEGPSA-N. The full InChI is InChI=1S/C20H25F2N4O7P/c1-3-30-17(27)13(2)25-34(29,33-14-7-5-4-6-8-14)31-12-15-11-20(21,22)18(32-15)26-10-9-16(23)24-19(26)28/h4-10,13,15,18H,3,11-12H2,1-2H3,(H,25,29)(H2,23,24,28)/t13-,15?,18?,34?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 502.41 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 142319611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).