propan-2-yl (2S)-2-[[[(2S,4R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H29ClN3O8P — CID 145330845

About propan-2-yl (2S)-2-[[[(2S,4R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,4R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 145330845) has the molecular formula C22H29ClN3O8P and a molecular weight of 529.91 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,4R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,4R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 145330845
• Molecular Formula: C22H29ClN3O8P
• Molecular Weight: 529.91 g/mol
• Exact Mass: 529.14
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,4R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C[C@@](C)(Cl)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1
• InChI: InChI=1S/C22H29ClN3O8P/c1-14(2)32-19(28)15(3)25-35(30,34-16-8-6-5-7-9-16)31-13-17-12-22(4,23)20(33-17)26-11-10-18(27)24-21(26)29/h5-11,14-15,17,20H,12-13H2,1-4H3,(H,25,30)(H,24,27,29)/t15-,17-,20?,22+,35-/m0/s1
• InChIKey: WWFQGIMOPBRXMJ-CDWLIZJUSA-N
• XLogP: 2.95
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.91
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[[(2S,4R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,4R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 145330845) is propan-2-yl (2S)-2-[[[(2S,4R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,4R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C[C@@](C)(Cl)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1.

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

The InChIKey is WWFQGIMOPBRXMJ-CDWLIZJUSA-N. The full InChI is InChI=1S/C22H29ClN3O8P/c1-14(2)32-19(28)15(3)25-35(30,34-16-8-6-5-7-9-16)31-13-17-12-22(4,23)20(33-17)26-11-10-18(27)24-21(26)29/h5-11,14-15,17,20H,12-13H2,1-4H3,(H,25,30)(H,24,27,29)/t15-,17-,20?,22+,35-/m0/s1.

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

propan-2-yl (2S)-2-[[[(2S,4R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 529.91 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,4R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 145330845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).