propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate

C24H33F2N4O8P — CID 130426016

About propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 130426016) has the molecular formula C24H33F2N4O8P and a molecular weight of 574.52 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 130426016
• Molecular Formula: C24H33F2N4O8P
• Molecular Weight: 574.52 g/mol
• Exact Mass: 574.20
• IUPAC Name: propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)OC(C)(C)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@](F)(CF)C1O
• InChI: InChI=1S/C24H33F2N4O8P/c1-14(2)35-20(32)15(3)29-39(34,37-16-9-7-6-8-10-16)38-23(4,5)19-18(31)24(26,13-25)21(36-19)30-12-11-17(27)28-22(30)33/h6-12,14-15,18-19,21,31H,13H2,1-5H3,(H,29,34)(H2,27,28,33)/t15-,18?,19-,21+,24+,39?/m0/s1
• InChIKey: NWMSJXRBXIKQCE-PHWKFWECSA-N
• XLogP: 2.67
• TPSA: 164.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.52
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate (CID 130426016) is propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)OC(C)(C)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@](F)(CF)C1O.

What is the InChIKey of propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is NWMSJXRBXIKQCE-PHWKFWECSA-N. The full InChI is InChI=1S/C24H33F2N4O8P/c1-14(2)35-20(32)15(3)29-39(34,37-16-9-7-6-8-10-16)38-23(4,5)19-18(31)24(26,13-25)21(36-19)30-12-11-17(27)28-22(30)33/h6-12,14-15,18-19,21,31H,13H2,1-5H3,(H,29,34)(H2,27,28,33)/t15-,18?,19-,21+,24+,39?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 574.52 g/mol, XLogP of 2.67, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 130426016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).