propyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate

C23H29FN3O9P — CID 134275452

About propyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate

propyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate (PubChem CID 134275452) has the molecular formula C23H29FN3O9P and a molecular weight of 541.47 g/mol. Its IUPAC name is propyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate.

Molecular Properties

• Compound Name: propyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate
• PubChem CID: 134275452
• Molecular Formula: C23H29FN3O9P
• Molecular Weight: 541.47 g/mol
• Exact Mass: 541.16
• IUPAC Name: propyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate
• SMILES: C=C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCCC
• InChI: InChI=1S/C23H29FN3O9P/c1-4-13-33-20(30)16(5-2)26-37(32,36-15-9-7-6-8-10-15)34-14-17-19(29)23(3,24)21(35-17)27-12-11-18(28)25-22(27)31/h5-12,16-17,19,21,29H,2,4,13-14H2,1,3H3,(H,26,32)(H,25,28,31)/t16-,17+,19+,21+,23+,37?/m0/s1
• InChIKey: FNFHJMDZBQFMFL-YGKLTKILSA-N
• XLogP: 1.82
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.47
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 propyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate?

The IUPAC name of propyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate (CID 134275452) is propyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate.

What is the SMILES notation for propyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate?

The canonical SMILES for propyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate is C=C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCCC.

What is the InChIKey of propyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate?

The InChIKey is FNFHJMDZBQFMFL-YGKLTKILSA-N. The full InChI is InChI=1S/C23H29FN3O9P/c1-4-13-33-20(30)16(5-2)26-37(32,36-15-9-7-6-8-10-15)34-14-17-19(29)23(3,24)21(35-17)27-12-11-18(28)25-22(27)31/h5-12,16-17,19,21,29H,2,4,13-14H2,1,3H3,(H,26,32)(H,25,28,31)/t16-,17+,19+,21+,23+,37?/m0/s1.

What are the key properties of propyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate?

propyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate has a molecular weight of 541.47 g/mol, XLogP of 1.82, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]but-3-enoate is sourced from PubChem (CID 134275452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).