propan-2-yl 2-[[[(2S,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate

C22H30ClFN3O9P — CID 144828719

About propan-2-yl 2-[[[(2S,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(2S,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 144828719) has the molecular formula C22H30ClFN3O9P and a molecular weight of 565.92 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2S,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2S,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 144828719
• Molecular Formula: C22H30ClFN3O9P
• Molecular Weight: 565.92 g/mol
• Exact Mass: 565.14
• IUPAC Name: propan-2-yl 2-[[[(2S,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CO[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc1ccccc1)[C@@H](O)[C@@](C)(Cl)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C22H30ClFN3O9P/c1-14(2)35-18(29)15(3)26-37(32,36-16-9-7-6-8-10-16)34-13-22(24,33-5)19(30)21(4,23)27-12-11-17(28)25-20(27)31/h6-12,14-15,19,30H,13H2,1-5H3,(H,26,32)(H,25,28,31)/t15?,19-,21-,22+,37?/m0/s1
• InChIKey: YBJSHLZCIOJJJJ-SHJWJYCTSA-N
• XLogP: 2.25
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.92
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2S,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate (CID 144828719) is propan-2-yl 2-[[[(2S,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[(2S,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[(2S,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate is CO[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc1ccccc1)[C@@H](O)[C@@](C)(Cl)n1ccc(=O)[nH]c1=O.

What is the InChIKey of propan-2-yl 2-[[[(2S,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is YBJSHLZCIOJJJJ-SHJWJYCTSA-N. The full InChI is InChI=1S/C22H30ClFN3O9P/c1-14(2)35-18(29)15(3)26-37(32,36-16-9-7-6-8-10-16)34-13-22(24,33-5)19(30)21(4,23)27-12-11-17(28)25-20(27)31/h6-12,14-15,19,30H,13H2,1-5H3,(H,26,32)(H,25,28,31)/t15?,19-,21-,22+,37?/m0/s1.

What are the key properties of propan-2-yl 2-[[[(2S,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[(2S,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 565.92 g/mol, XLogP of 2.25, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2S,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144828719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).