butyl (2S)-2-[[(2-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C23H30ClFN3O9P — CID 58475080

About butyl (2S)-2-[[(2-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

butyl (2S)-2-[[(2-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 58475080) has the molecular formula C23H30ClFN3O9P and a molecular weight of 577.93 g/mol. Its IUPAC name is butyl (2S)-2-[[(2-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[(2-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 58475080
• Molecular Formula: C23H30ClFN3O9P
• Molecular Weight: 577.93 g/mol
• Exact Mass: 577.14
• IUPAC Name: butyl (2S)-2-[[(2-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: CCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1Cl
• InChI: InChI=1S/C23H30ClFN3O9P/c1-4-5-12-34-20(31)14(2)27-38(33,37-16-9-7-6-8-15(16)24)35-13-17-19(30)23(3,25)21(36-17)28-11-10-18(29)26-22(28)32/h6-11,14,17,19,21,30H,4-5,12-13H2,1-3H3,(H,27,33)(H,26,29,32)/t14-,17+,19+,21+,23+,38?/m0/s1
• InChIKey: VRULWXUXCBAZSZ-KLPOSVSPSA-N
• XLogP: 2.70
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.93
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[(2-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of butyl (2S)-2-[[(2-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 58475080) is butyl (2S)-2-[[(2-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for butyl (2S)-2-[[(2-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for butyl (2S)-2-[[(2-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is CCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1Cl.

What is the InChIKey of butyl (2S)-2-[[(2-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is VRULWXUXCBAZSZ-KLPOSVSPSA-N. The full InChI is InChI=1S/C23H30ClFN3O9P/c1-4-5-12-34-20(31)14(2)27-38(33,37-16-9-7-6-8-15(16)24)35-13-17-19(30)23(3,25)21(36-17)28-11-10-18(29)26-22(28)32/h6-11,14,17,19,21,30H,4-5,12-13H2,1-3H3,(H,27,33)(H,26,29,32)/t14-,17+,19+,21+,23+,38?/m0/s1.

What are the key properties of butyl (2S)-2-[[(2-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

butyl (2S)-2-[[(2-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 577.93 g/mol, XLogP of 2.70, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[[(2-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 58475080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).