(2R,4S,5S)-2-(azidomethyl)-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-carboxylic acid

C41H74N6O9Si2 — CID 46221823

About (2R,4S,5S)-2-(azidomethyl)-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-carboxylic acid

(2R,4S,5S)-2-(azidomethyl)-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-carboxylic acid (PubChem CID 46221823) has the molecular formula C41H74N6O9Si2 and a molecular weight of 851.25 g/mol. Its IUPAC name is (2R,4S,5S)-2-(azidomethyl)-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-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5S)-2-(azidomethyl)-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-carboxylic acid
• PubChem CID: 46221823
• Molecular Formula: C41H74N6O9Si2
• Molecular Weight: 851.25 g/mol
• Exact Mass: 850.51
• IUPAC Name: (2R,4S,5S)-2-(azidomethyl)-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-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N1[C@H](C(=O)O)[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]1CN=[N+]=[N-]
• InChI: InChI=1S/C41H74N6O9Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30(49)47-31(28-43-45-42)53-33(32(47)38(50)51)34-35(55-57(8,9)40(2,3)4)36(56-58(10,11)41(5,6)7)37(54-34)46-27-26-29(48)44-39(46)52/h26-27,31-37H,12-25,28H2,1-11H3,(H,50,51)(H,44,48,52)/t31-,32+,33+,34-,35-,36-,37-/m1/s1
• InChIKey: FPMZKMBEBDTGBJ-DBLVXPEZSA-N
• XLogP: 9.01
• TPSA: 198.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.25
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (2R,4S,5S)-2-(azidomethyl)-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-carboxylic acid?

The IUPAC name of (2R,4S,5S)-2-(azidomethyl)-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-carboxylic acid (CID 46221823) is (2R,4S,5S)-2-(azidomethyl)-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-carboxylic acid.

What is the SMILES notation for (2R,4S,5S)-2-(azidomethyl)-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-carboxylic acid?

The canonical SMILES for (2R,4S,5S)-2-(azidomethyl)-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-carboxylic acid is CCCCCCCCCCCCCCCC(=O)N1[C@H](C(=O)O)[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]1CN=[N+]=[N-].

What is the InChIKey of (2R,4S,5S)-2-(azidomethyl)-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-carboxylic acid?

The InChIKey is FPMZKMBEBDTGBJ-DBLVXPEZSA-N. The full InChI is InChI=1S/C41H74N6O9Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30(49)47-31(28-43-45-42)53-33(32(47)38(50)51)34-35(55-57(8,9)40(2,3)4)36(56-58(10,11)41(5,6)7)37(54-34)46-27-26-29(48)44-39(46)52/h26-27,31-37H,12-25,28H2,1-11H3,(H,50,51)(H,44,48,52)/t31-,32+,33+,34-,35-,36-,37-/m1/s1.

What are the key properties of (2R,4S,5S)-2-(azidomethyl)-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-carboxylic acid?

(2R,4S,5S)-2-(azidomethyl)-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-carboxylic acid has a molecular weight of 851.25 g/mol, XLogP of 9.01, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-2-(azidomethyl)-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-carboxylic acid is sourced from PubChem (CID 46221823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).