1-[(2R,4R,5R)-3,3-dibromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C21H38Br2N2O5Si2 — CID 141489547

About 1-[(2R,4R,5R)-3,3-dibromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,4R,5R)-3,3-dibromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 141489547) has the molecular formula C21H38Br2N2O5Si2 and a molecular weight of 614.52 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-3,3-dibromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4R,5R)-3,3-dibromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 141489547
• Molecular Formula: C21H38Br2N2O5Si2
• Molecular Weight: 614.52 g/mol
• Exact Mass: 612.07
• IUPAC Name: 1-[(2R,4R,5R)-3,3-dibromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(Br)(Br)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H38Br2N2O5Si2/c1-19(2,3)31(7,8)28-13-14-16(30-32(9,10)20(4,5)6)21(22,23)17(29-14)25-12-11-15(26)24-18(25)27/h11-12,14,16-17H,13H2,1-10H3,(H,24,26,27)/t14-,16-,17-/m1/s1
• InChIKey: XHACDFMGCUJUSL-DJIMGWMZSA-N
• XLogP: 5.33
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.52
LogP ≤ 5	5.33
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,4R,5R)-3,3-dibromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4R,5R)-3,3-dibromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 141489547) is 1-[(2R,4R,5R)-3,3-dibromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4R,5R)-3,3-dibromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4R,5R)-3,3-dibromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(Br)(Br)[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-[(2R,4R,5R)-3,3-dibromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is XHACDFMGCUJUSL-DJIMGWMZSA-N. The full InChI is InChI=1S/C21H38Br2N2O5Si2/c1-19(2,3)31(7,8)28-13-14-16(30-32(9,10)20(4,5)6)21(22,23)17(29-14)25-12-11-15(26)24-18(25)27/h11-12,14,16-17H,13H2,1-10H3,(H,24,26,27)/t14-,16-,17-/m1/s1.

What are the key properties of 1-[(2R,4R,5R)-3,3-dibromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,4R,5R)-3,3-dibromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 614.52 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R,5R)-3,3-dibromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 141489547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).