propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate

C23H30ClFN3O9P — CID 130425965

About propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 130425965) has the molecular formula C23H30ClFN3O9P and a molecular weight of 577.93 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 130425965
• Molecular Formula: C23H30ClFN3O9P
• Molecular Weight: 577.93 g/mol
• Exact Mass: 577.14
• IUPAC Name: propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)O[C@H](C)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](Cl)(CF)C1O
• InChI: InChI=1S/C23H30ClFN3O9P/c1-13(2)34-20(31)14(3)27-38(33,37-16-8-6-5-7-9-16)36-15(4)18-19(30)23(24,12-25)21(35-18)28-11-10-17(29)26-22(28)32/h5-11,13-15,18-19,21,30H,12H2,1-4H3,(H,27,33)(H,26,29,32)/t14-,15+,18+,19?,21+,23+,38-/m0/s1
• InChIKey: MDKKZFNDESPVKJ-IBGDWRRVSA-N
• XLogP: 2.26
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.93
LogP ≤ 5	2.26
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 (2S)-2-[[[(1R)-1-[(2S,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate (CID 130425965) is propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)O[C@H](C)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](Cl)(CF)C1O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is MDKKZFNDESPVKJ-IBGDWRRVSA-N. The full InChI is InChI=1S/C23H30ClFN3O9P/c1-13(2)34-20(31)14(3)27-38(33,37-16-8-6-5-7-9-16)36-15(4)18-19(30)23(24,12-25)21(35-18)28-11-10-17(29)26-22(28)32/h5-11,13-15,18-19,21,30H,12H2,1-4H3,(H,27,33)(H,26,29,32)/t14-,15+,18+,19?,21+,23+,38-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 577.93 g/mol, XLogP of 2.26, 11 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-[[[(1R)-1-[(2S,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 130425965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).