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

C24H31FN3O7P — CID 159280282

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

propan-2-yl 2-[[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 159280282) has the molecular formula C24H31FN3O7P and a molecular weight of 523.50 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 159280282
• Molecular Formula: C24H31FN3O7P
• Molecular Weight: 523.50 g/mol
• Exact Mass: 523.19
• IUPAC Name: propan-2-yl 2-[[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]propanoate
• SMILES: C=C[C@]1(CP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](N2C=CC(=O)NC2=C)[C@H](F)[C@@H]1O
• InChI: InChI=1S/C24H31FN3O7P/c1-6-24(21(30)20(25)22(34-24)28-13-12-19(29)26-17(28)5)14-36(32,35-18-10-8-7-9-11-18)27-16(4)23(31)33-15(2)3/h6-13,15-16,20-22,30H,1,5,14H2,2-4H3,(H,26,29)(H,27,32)/t16?,20-,21+,22-,24-,36?/m1/s1
• InChIKey: GCHGEMOZGLVJOO-YOVZFBOWSA-N
• XLogP: 2.59
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]propanoate (CID 159280282) is propan-2-yl 2-[[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]propanoate is C=C[C@]1(CP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](N2C=CC(=O)NC2=C)[C@H](F)[C@@H]1O.

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

The InChIKey is GCHGEMOZGLVJOO-YOVZFBOWSA-N. The full InChI is InChI=1S/C24H31FN3O7P/c1-6-24(21(30)20(25)22(34-24)28-13-12-19(29)26-17(28)5)14-36(32,35-18-10-8-7-9-11-18)27-16(4)23(31)33-15(2)3/h6-13,15-16,20-22,30H,1,5,14H2,2-4H3,(H,26,29)(H,27,32)/t16?,20-,21+,22-,24-,36?/m1/s1.

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

propan-2-yl 2-[[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 523.50 g/mol, XLogP of 2.59, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 159280282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).