propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C35H58FN2O11PSi2 — CID 157220665

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 157220665) has the molecular formula C35H58FN2O11PSi2 and a molecular weight of 789.00 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 157220665
• Molecular Formula: C35H58FN2O11PSi2
• Molecular Weight: 789.00 g/mol
• Exact Mass: 788.33
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(F)[C@@H]1O[Si](O[Si](O)(C(C)C)C(C)C)(C(C)C)C(C)C)Oc1ccccc1
• InChI: InChI=1S/C35H58FN2O11PSi2/c1-22(2)45-33(41)27(11)37-50(42,47-29-16-14-13-15-17-29)44-21-30-32(35(12,36)34(46-30)38-19-18-28(39)20-31(38)40)48-52(25(7)8,26(9)10)49-51(43,23(3)4)24(5)6/h13-19,22-27,30,32,34,43H,20-21H2,1-12H3,(H,37,42)/t27-,30+,32+,34+,35+,50+/m0/s1
• InChIKey: XDIBAMFTXFZLMI-PFUTZGDXSA-N
• XLogP: 6.81
• TPSA: 159.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.00
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 157220665) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(F)[C@@H]1O[Si](O[Si](O)(C(C)C)C(C)C)(C(C)C)C(C)C)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is XDIBAMFTXFZLMI-PFUTZGDXSA-N. The full InChI is InChI=1S/C35H58FN2O11PSi2/c1-22(2)45-33(41)27(11)37-50(42,47-29-16-14-13-15-17-29)44-21-30-32(35(12,36)34(46-30)38-19-18-28(39)20-31(38)40)48-52(25(7)8,26(9)10)49-51(43,23(3)4)24(5)6/h13-19,22-27,30,32,34,43H,20-21H2,1-12H3,(H,37,42)/t27-,30+,32+,34+,35+,50+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 789.00 g/mol, XLogP of 6.81, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 157220665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).