propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C28H39FN5O9P — CID 86267275

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 86267275) has the molecular formula C28H39FN5O9P and a molecular weight of 639.62 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 86267275
• Molecular Formula: C28H39FN5O9P
• Molecular Weight: 639.62 g/mol
• Exact Mass: 639.25
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(NC(=O)[C@@H]3CCCN3C)nc2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C28H39FN5O9P/c1-17(2)41-25(37)18(3)32-44(39,43-19-10-7-6-8-11-19)40-16-21-23(35)28(4,29)26(42-21)34-15-13-22(31-27(34)38)30-24(36)20-12-9-14-33(20)5/h6-8,10-11,13,15,17-18,20-21,23,26,35H,9,12,14,16H2,1-5H3,(H,32,39)(H,30,31,36,38)/t18-,20-,21+,23+,26+,28+,44+/m0/s1
• InChIKey: RZXACZZFJTXKLM-PREHNYBZSA-N
• XLogP: 2.40
• TPSA: 170.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.62
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 86267275) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(NC(=O)[C@@H]3CCCN3C)nc2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is RZXACZZFJTXKLM-PREHNYBZSA-N. The full InChI is InChI=1S/C28H39FN5O9P/c1-17(2)41-25(37)18(3)32-44(39,43-19-10-7-6-8-11-19)40-16-21-23(35)28(4,29)26(42-21)34-15-13-22(31-27(34)38)30-24(36)20-12-9-14-33(20)5/h6-8,10-11,13,15,17-18,20-21,23,26,35H,9,12,14,16H2,1-5H3,(H,32,39)(H,30,31,36,38)/t18-,20-,21+,23+,26+,28+,44+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 639.62 g/mol, XLogP of 2.40, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 86267275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).