tert-butyl (2R,4S,5S)-2-(2-azidoethyl)-5-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate

C46H84N6O9Si2 — CID 46222489

About tert-butyl (2R,4S,5S)-2-(2-azidoethyl)-5-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate

tert-butyl (2R,4S,5S)-2-(2-azidoethyl)-5-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate (PubChem CID 46222489) has the molecular formula C46H84N6O9Si2 and a molecular weight of 921.38 g/mol. Its IUPAC name is tert-butyl (2R,4S,5S)-2-(2-azidoethyl)-5-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S,5S)-2-(2-azidoethyl)-5-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate
• PubChem CID: 46222489
• Molecular Formula: C46H84N6O9Si2
• Molecular Weight: 921.38 g/mol
• Exact Mass: 920.58
• IUPAC Name: tert-butyl (2R,4S,5S)-2-(2-azidoethyl)-5-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate
• SMILES: CCCCCCCCCCCCCCCC(=O)N1[C@H](C(=O)OC(C)(C)C)[C@@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)O[C@@H]1CCN=[N+]=[N-]
• InChI: InChI=1S/C46H84N6O9Si2/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-28-34(54)52-35(29-31-48-50-47)57-37(36(52)42(55)59-44(2,3)4)38-39(60-62(11,12)45(5,6)7)40(61-63(13,14)46(8,9)10)41(58-38)51-32-30-33(53)49-43(51)56/h30,32,35-41H,15-29,31H2,1-14H3,(H,49,53,56)/t35-,36+,37+,38-,39-,40-,41-/m1/s1
• InChIKey: XXQMMZXLKJQAPH-LRTJKCJHSA-N
• XLogP: 10.66
• TPSA: 187.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.38
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S,5S)-2-(2-azidoethyl)-5-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate?

The IUPAC name of tert-butyl (2R,4S,5S)-2-(2-azidoethyl)-5-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate (CID 46222489) is tert-butyl (2R,4S,5S)-2-(2-azidoethyl)-5-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R,4S,5S)-2-(2-azidoethyl)-5-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate?

The canonical SMILES for tert-butyl (2R,4S,5S)-2-(2-azidoethyl)-5-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate is CCCCCCCCCCCCCCCC(=O)N1[C@H](C(=O)OC(C)(C)C)[C@@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)O[C@@H]1CCN=[N+]=[N-].

What is the InChIKey of tert-butyl (2R,4S,5S)-2-(2-azidoethyl)-5-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate?

The InChIKey is XXQMMZXLKJQAPH-LRTJKCJHSA-N. The full InChI is InChI=1S/C46H84N6O9Si2/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-28-34(54)52-35(29-31-48-50-47)57-37(36(52)42(55)59-44(2,3)4)38-39(60-62(11,12)45(5,6)7)40(61-63(13,14)46(8,9)10)41(58-38)51-32-30-33(53)49-43(51)56/h30,32,35-41H,15-29,31H2,1-14H3,(H,49,53,56)/t35-,36+,37+,38-,39-,40-,41-/m1/s1.

What are the key properties of tert-butyl (2R,4S,5S)-2-(2-azidoethyl)-5-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate?

tert-butyl (2R,4S,5S)-2-(2-azidoethyl)-5-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate has a molecular weight of 921.38 g/mol, XLogP of 10.66, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S,5S)-2-(2-azidoethyl)-5-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 46222489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).