propan-2-yl (2S)-2-[N-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphanyl]-2-hydroxyanilino]propanoate

C22H29FN3O8P — CID 145078853

About propan-2-yl (2S)-2-[N-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphanyl]-2-hydroxyanilino]propanoate

propan-2-yl (2S)-2-[N-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphanyl]-2-hydroxyanilino]propanoate (PubChem CID 145078853) has the molecular formula C22H29FN3O8P and a molecular weight of 513.46 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[N-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphanyl]-2-hydroxyanilino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[N-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphanyl]-2-hydroxyanilino]propanoate
• PubChem CID: 145078853
• Molecular Formula: C22H29FN3O8P
• Molecular Weight: 513.46 g/mol
• Exact Mass: 513.17
• IUPAC Name: propan-2-yl (2S)-2-[N-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphanyl]-2-hydroxyanilino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N(POCC1OC(n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)c1ccccc1O
• InChI: InChI=1S/C22H29FN3O8P/c1-12(2)33-19(30)13(3)26(14-7-5-6-8-15(14)27)35-32-11-16-18(29)22(4,23)20(34-16)25-10-9-17(28)24-21(25)31/h5-10,12-13,16,18,20,27,29,35H,11H2,1-4H3,(H,24,28,31)/t13-,16?,18+,20?,22+/m0/s1
• InChIKey: DHNWLPMUUVLYGL-XMOSJJRKSA-N
• XLogP: 1.60
• TPSA: 143.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.46
LogP ≤ 5	1.60
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-[N-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphanyl]-2-hydroxyanilino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[N-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphanyl]-2-hydroxyanilino]propanoate (CID 145078853) is propan-2-yl (2S)-2-[N-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphanyl]-2-hydroxyanilino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[N-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphanyl]-2-hydroxyanilino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[N-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphanyl]-2-hydroxyanilino]propanoate is CC(C)OC(=O)[C@H](C)N(POCC1OC(n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)c1ccccc1O.

What is the InChIKey of propan-2-yl (2S)-2-[N-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphanyl]-2-hydroxyanilino]propanoate?

The InChIKey is DHNWLPMUUVLYGL-XMOSJJRKSA-N. The full InChI is InChI=1S/C22H29FN3O8P/c1-12(2)33-19(30)13(3)26(14-7-5-6-8-15(14)27)35-32-11-16-18(29)22(4,23)20(34-16)25-10-9-17(28)24-21(25)31/h5-10,12-13,16,18,20,27,29,35H,11H2,1-4H3,(H,24,28,31)/t13-,16?,18+,20?,22+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[N-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphanyl]-2-hydroxyanilino]propanoate?

propan-2-yl (2S)-2-[N-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphanyl]-2-hydroxyanilino]propanoate has a molecular weight of 513.46 g/mol, XLogP of 1.60, 9 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-[N-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphanyl]-2-hydroxyanilino]propanoate is sourced from PubChem (CID 145078853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).