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

C22H28BrFN3O9P — CID 71055781

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

propan-2-yl (2S)-2-[[(4-bromophenoxy)-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 71055781) has the molecular formula C22H28BrFN3O9P and a molecular weight of 608.35 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(4-bromophenoxy)-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[(4-bromophenoxy)-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 71055781
• Molecular Formula: C22H28BrFN3O9P
• Molecular Weight: 608.35 g/mol
• Exact Mass: 607.07
• IUPAC Name: propan-2-yl (2S)-2-[[(4-bromophenoxy)-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc(Br)cc1
• InChI: InChI=1S/C22H28BrFN3O9P/c1-12(2)34-19(30)13(3)26-37(32,36-15-7-5-14(23)6-8-15)33-11-16-18(29)22(4,24)20(35-16)27-10-9-17(28)25-21(27)31/h5-10,12-13,16,18,20,29H,11H2,1-4H3,(H,26,32)(H,25,28,31)/t13-,16?,18+,20?,22+,37?/m0/s1
• InChIKey: ULPLHFIRNBTMMX-YUDFKERSSA-N
• XLogP: 2.42
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.35
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of propan-2-yl (2S)-2-[[(4-bromophenoxy)-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 71055781) is propan-2-yl (2S)-2-[[(4-bromophenoxy)-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[(4-bromophenoxy)-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc(Br)cc1.

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

The InChIKey is ULPLHFIRNBTMMX-YUDFKERSSA-N. The full InChI is InChI=1S/C22H28BrFN3O9P/c1-12(2)34-19(30)13(3)26-37(32,36-15-7-5-14(23)6-8-15)33-11-16-18(29)22(4,24)20(35-16)27-10-9-17(28)25-21(27)31/h5-10,12-13,16,18,20,29H,11H2,1-4H3,(H,26,32)(H,25,28,31)/t13-,16?,18+,20?,22+,37?/m0/s1.

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

propan-2-yl (2S)-2-[[(4-bromophenoxy)-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 608.35 g/mol, XLogP of 2.42, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[(4-bromophenoxy)-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 71055781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).