propan-2-yl (2S)-2-[[[(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H30FN4O7P — CID 144698001

About propan-2-yl (2S)-2-[[[(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 144698001) has the molecular formula C22H30FN4O7P and a molecular weight of 512.48 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 144698001
• Molecular Formula: C22H30FN4O7P
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.18
• IUPAC Name: propan-2-yl (2S)-2-[[[(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(OCC1C[C@@](C)(F)[C@H](n2ccc(N)nc2=O)O1)Oc1ccccc1
• InChI: InChI=1S/C22H30FN4O7P/c1-14(2)32-19(28)15(3)26-35(30,34-16-8-6-5-7-9-16)31-13-17-12-22(4,23)20(33-17)27-11-10-18(24)25-21(27)29/h5-11,14-15,17,20H,12-13H2,1-4H3,(H,26,30)(H2,24,25,29)/t15-,17?,20+,22+,35-/m0/s1
• InChIKey: LPONLUYMERDCEA-OKTSOSSJSA-N
• XLogP: 2.97
• TPSA: 144.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	2.97
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 propan-2-yl (2S)-2-[[[(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 144698001) is propan-2-yl (2S)-2-[[[(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@](=O)(OCC1C[C@@](C)(F)[C@H](n2ccc(N)nc2=O)O1)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is LPONLUYMERDCEA-OKTSOSSJSA-N. The full InChI is InChI=1S/C22H30FN4O7P/c1-14(2)32-19(28)15(3)26-35(30,34-16-8-6-5-7-9-16)31-13-17-12-22(4,23)20(33-17)27-11-10-18(24)25-21(27)29/h5-11,14-15,17,20H,12-13H2,1-4H3,(H,26,30)(H2,24,25,29)/t15-,17?,20+,22+,35-/m0/s1.

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

propan-2-yl (2S)-2-[[[(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 512.48 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144698001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).