butyl 2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H32N3O10P — CID 118465878

About butyl 2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

butyl 2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 118465878) has the molecular formula C23H32N3O10P and a molecular weight of 541.49 g/mol. Its IUPAC name is butyl 2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: butyl 2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 118465878
• Molecular Formula: C23H32N3O10P
• Molecular Weight: 541.49 g/mol
• Exact Mass: 541.18
• IUPAC Name: butyl 2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCCOC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1CO)Oc1ccccc1
• InChI: InChI=1S/C23H32N3O10P/c1-3-4-12-33-22(30)15(2)25-37(32,36-16-8-6-5-7-9-16)34-14-18-17(13-27)20(29)21(35-18)26-11-10-19(28)24-23(26)31/h5-11,15,17-18,20-21,27,29H,3-4,12-14H2,1-2H3,(H,25,32)(H,24,28,31)/t15?,17-,18-,20-,21-,37?/m1/s1
• InChIKey: ACPFIRPHZJCGCH-BRGNKJOKSA-N
• XLogP: 0.93
• TPSA: 178.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of butyl 2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 118465878) is butyl 2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for butyl 2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for butyl 2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCCCOC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1CO)Oc1ccccc1.

What is the InChIKey of butyl 2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is ACPFIRPHZJCGCH-BRGNKJOKSA-N. The full InChI is InChI=1S/C23H32N3O10P/c1-3-4-12-33-22(30)15(2)25-37(32,36-16-8-6-5-7-9-16)34-14-18-17(13-27)20(29)21(35-18)26-11-10-19(28)24-23(26)31/h5-11,15,17-18,20-21,27,29H,3-4,12-14H2,1-2H3,(H,25,32)(H,24,28,31)/t15?,17-,18-,20-,21-,37?/m1/s1.

What are the key properties of butyl 2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

butyl 2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 541.49 g/mol, XLogP of 0.93, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118465878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).