1-[(2R,4S,5S)-5-[(1S)-1-bromo-2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C33H47BrN2O5Si2 — CID 10628391

About 1-[(2R,4S,5S)-5-[(1S)-1-bromo-2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5S)-5-[(1S)-1-bromo-2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 10628391) has the molecular formula C33H47BrN2O5Si2 and a molecular weight of 687.82 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-[(1S)-1-bromo-2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5S)-5-[(1S)-1-bromo-2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 10628391
• Molecular Formula: C33H47BrN2O5Si2
• Molecular Weight: 687.82 g/mol
• Exact Mass: 686.22
• IUPAC Name: 1-[(2R,4S,5S)-5-[(1S)-1-bromo-2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]([C@@H](Br)CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C33H47BrN2O5Si2/c1-23-21-36(31(38)35-30(23)37)28-20-27(29(40-28)26(34)22-39-42(8,9)32(2,3)4)41-43(33(5,6)7,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-19,21,26-29H,20,22H2,1-9H3,(H,35,37,38)/t26-,27-,28+,29+/m0/s1
• InChIKey: RKHKDKTWEHXUDZ-QUAHOIDUSA-N
• XLogP: 5.86
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.82
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-5-[(1S)-1-bromo-2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5S)-5-[(1S)-1-bromo-2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 10628391) is 1-[(2R,4S,5S)-5-[(1S)-1-bromo-2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5S)-5-[(1S)-1-bromo-2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5S)-5-[(1S)-1-bromo-2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]([C@@H](Br)CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4S,5S)-5-[(1S)-1-bromo-2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is RKHKDKTWEHXUDZ-QUAHOIDUSA-N. The full InChI is InChI=1S/C33H47BrN2O5Si2/c1-23-21-36(31(38)35-30(23)37)28-20-27(29(40-28)26(34)22-39-42(8,9)32(2,3)4)41-43(33(5,6)7,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-19,21,26-29H,20,22H2,1-9H3,(H,35,37,38)/t26-,27-,28+,29+/m0/s1.

What are the key properties of 1-[(2R,4S,5S)-5-[(1S)-1-bromo-2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5S)-5-[(1S)-1-bromo-2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 687.82 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5S)-5-[(1S)-1-bromo-2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10628391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).