[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-carbamoylimidazol-1-yl)oxolan-2-yl]methyl methanesulfonate

C22H43N3O7SSi2 — CID 150426350

About [(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-carbamoylimidazol-1-yl)oxolan-2-yl]methyl methanesulfonate

[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-carbamoylimidazol-1-yl)oxolan-2-yl]methyl methanesulfonate (PubChem CID 150426350) has the molecular formula C22H43N3O7SSi2 and a molecular weight of 549.84 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-carbamoylimidazol-1-yl)oxolan-2-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-carbamoylimidazol-1-yl)oxolan-2-yl]methyl methanesulfonate
• PubChem CID: 150426350
• Molecular Formula: C22H43N3O7SSi2
• Molecular Weight: 549.84 g/mol
• Exact Mass: 549.24
• IUPAC Name: [(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-carbamoylimidazol-1-yl)oxolan-2-yl]methyl methanesulfonate
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(C)(=O)=O)O[C@H]1n1cnc(C(N)=O)c1
• InChI: InChI=1S/C22H43N3O7SSi2/c1-21(2,3)34(8,9)31-17-16(13-29-33(7,27)28)30-20(25-12-15(19(23)26)24-14-25)18(17)32-35(10,11)22(4,5)6/h12,14,16-18,20H,13H2,1-11H3,(H2,23,26)/t16-,17-,18-,20-/m1/s1
• InChIKey: HIVMLHRDNLMYGX-SOAMZJECSA-N
• XLogP: 3.64
• TPSA: 131.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.84
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-carbamoylimidazol-1-yl)oxolan-2-yl]methyl methanesulfonate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-carbamoylimidazol-1-yl)oxolan-2-yl]methyl methanesulfonate (CID 150426350) is [(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-carbamoylimidazol-1-yl)oxolan-2-yl]methyl methanesulfonate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-carbamoylimidazol-1-yl)oxolan-2-yl]methyl methanesulfonate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-carbamoylimidazol-1-yl)oxolan-2-yl]methyl methanesulfonate is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(C)(=O)=O)O[C@H]1n1cnc(C(N)=O)c1.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-carbamoylimidazol-1-yl)oxolan-2-yl]methyl methanesulfonate?

The InChIKey is HIVMLHRDNLMYGX-SOAMZJECSA-N. The full InChI is InChI=1S/C22H43N3O7SSi2/c1-21(2,3)34(8,9)31-17-16(13-29-33(7,27)28)30-20(25-12-15(19(23)26)24-14-25)18(17)32-35(10,11)22(4,5)6/h12,14,16-18,20H,13H2,1-11H3,(H2,23,26)/t16-,17-,18-,20-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-carbamoylimidazol-1-yl)oxolan-2-yl]methyl methanesulfonate?

[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-carbamoylimidazol-1-yl)oxolan-2-yl]methyl methanesulfonate has a molecular weight of 549.84 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-carbamoylimidazol-1-yl)oxolan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 150426350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).