[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate

C29H48N2O7SSi2 — CID 16744034

About [1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate

[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate (PubChem CID 16744034) has the molecular formula C29H48N2O7SSi2 and a molecular weight of 624.95 g/mol. Its IUPAC name is [1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
• PubChem CID: 16744034
• Molecular Formula: C29H48N2O7SSi2
• Molecular Weight: 624.95 g/mol
• Exact Mass: 624.27
• IUPAC Name: [1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)Oc2nc(=O)n([C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O3)cc2C)cc1
• InChI: InChI=1S/C29H48N2O7SSi2/c1-20-13-15-22(16-14-20)39(33,34)37-26-21(2)18-31(27(32)30-26)25-17-23(38-41(11,12)29(6,7)8)24(36-25)19-35-40(9,10)28(3,4)5/h13-16,18,23-25H,17,19H2,1-12H3/t23-,24+,25+/m0/s1
• InChIKey: CPWRKTJTXJTNMA-ISJGIBHGSA-N
• XLogP: 6.33
• TPSA: 105.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.95
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
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 [1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?

The IUPAC name of [1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate (CID 16744034) is [1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate.

What is the SMILES notation for [1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?

The canonical SMILES for [1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2nc(=O)n([C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O3)cc2C)cc1.

What is the InChIKey of [1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?

The InChIKey is CPWRKTJTXJTNMA-ISJGIBHGSA-N. The full InChI is InChI=1S/C29H48N2O7SSi2/c1-20-13-15-22(16-14-20)39(33,34)37-26-21(2)18-31(27(32)30-26)25-17-23(38-41(11,12)29(6,7)8)24(36-25)19-35-40(9,10)28(3,4)5/h13-16,18,23-25H,17,19H2,1-12H3/t23-,24+,25+/m0/s1.

What are the key properties of [1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?

[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate has a molecular weight of 624.95 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 16744034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).