propyl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(phenoxymethyl)phosphoryl]amino]propanoate

C23H31FN3O8P — CID 134275418

About propyl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(phenoxymethyl)phosphoryl]amino]propanoate

propyl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(phenoxymethyl)phosphoryl]amino]propanoate (PubChem CID 134275418) has the molecular formula C23H31FN3O8P and a molecular weight of 527.49 g/mol. Its IUPAC name is propyl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(phenoxymethyl)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propyl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(phenoxymethyl)phosphoryl]amino]propanoate
• PubChem CID: 134275418
• Molecular Formula: C23H31FN3O8P
• Molecular Weight: 527.49 g/mol
• Exact Mass: 527.18
• IUPAC Name: propyl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(phenoxymethyl)phosphoryl]amino]propanoate
• SMILES: CCCOC(=O)[C@H](C)N[P@](=O)(COc1ccccc1)OC[C@@H]1C[C@@](C)(F)[C@H](n2ccc(=O)[nH]c2=O)O1
• InChI: InChI=1S/C23H31FN3O8P/c1-4-12-32-20(29)16(2)26-36(31,15-33-17-8-6-5-7-9-17)34-14-18-13-23(3,24)21(35-18)27-11-10-19(28)25-22(27)30/h5-11,16,18,21H,4,12-15H2,1-3H3,(H,26,31)(H,25,28,30)/t16-,18-,21+,23+,36-/m0/s1
• InChIKey: YAHNMHIAJSGUPX-SPDFIABJSA-N
• XLogP: 2.73
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.49
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(phenoxymethyl)phosphoryl]amino]propanoate?

The IUPAC name of propyl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(phenoxymethyl)phosphoryl]amino]propanoate (CID 134275418) is propyl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(phenoxymethyl)phosphoryl]amino]propanoate.

What is the SMILES notation for propyl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(phenoxymethyl)phosphoryl]amino]propanoate?

The canonical SMILES for propyl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(phenoxymethyl)phosphoryl]amino]propanoate is CCCOC(=O)[C@H](C)N[P@](=O)(COc1ccccc1)OC[C@@H]1C[C@@](C)(F)[C@H](n2ccc(=O)[nH]c2=O)O1.

What is the InChIKey of propyl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(phenoxymethyl)phosphoryl]amino]propanoate?

The InChIKey is YAHNMHIAJSGUPX-SPDFIABJSA-N. The full InChI is InChI=1S/C23H31FN3O8P/c1-4-12-32-20(29)16(2)26-36(31,15-33-17-8-6-5-7-9-17)34-14-18-13-23(3,24)21(35-18)27-11-10-19(28)25-22(27)30/h5-11,16,18,21H,4,12-15H2,1-3H3,(H,26,31)(H,25,28,30)/t16-,18-,21+,23+,36-/m0/s1.

What are the key properties of propyl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(phenoxymethyl)phosphoryl]amino]propanoate?

propyl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(phenoxymethyl)phosphoryl]amino]propanoate has a molecular weight of 527.49 g/mol, XLogP of 2.73, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(phenoxymethyl)phosphoryl]amino]propanoate is sourced from PubChem (CID 134275418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).