tert-butyl-[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[6-[2-(2-methylphenyl)ethynyl]purin-9-yl]oxolan-3-yl]oxy-dimethylsilane

C31H46N4O3Si2 — CID 101463064

About tert-butyl-[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[6-[2-(2-methylphenyl)ethynyl]purin-9-yl]oxolan-3-yl]oxy-dimethylsilane

tert-butyl-[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[6-[2-(2-methylphenyl)ethynyl]purin-9-yl]oxolan-3-yl]oxy-dimethylsilane (PubChem CID 101463064) has the molecular formula C31H46N4O3Si2 and a molecular weight of 578.91 g/mol. Its IUPAC name is tert-butyl-[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[6-[2-(2-methylphenyl)ethynyl]purin-9-yl]oxolan-3-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[6-[2-(2-methylphenyl)ethynyl]purin-9-yl]oxolan-3-yl]oxy-dimethylsilane
• PubChem CID: 101463064
• Molecular Formula: C31H46N4O3Si2
• Molecular Weight: 578.91 g/mol
• Exact Mass: 578.31
• IUPAC Name: tert-butyl-[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[6-[2-(2-methylphenyl)ethynyl]purin-9-yl]oxolan-3-yl]oxy-dimethylsilane
• SMILES: Cc1ccccc1C#Cc1ncnc2c1ncn2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
• InChI: InChI=1S/C31H46N4O3Si2/c1-22-14-12-13-15-23(22)16-17-24-28-29(33-20-32-24)35(21-34-28)27-18-25(38-40(10,11)31(5,6)7)26(37-27)19-36-39(8,9)30(2,3)4/h12-15,20-21,25-27H,18-19H2,1-11H3/t25-,26+,27+/m0/s1
• InChIKey: KXZLQZXLFCIYMM-OYUWMTPXSA-N
• XLogP: 7.23
• TPSA: 71.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.91
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[6-[2-(2-methylphenyl)ethynyl]purin-9-yl]oxolan-3-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[6-[2-(2-methylphenyl)ethynyl]purin-9-yl]oxolan-3-yl]oxy-dimethylsilane (CID 101463064) is tert-butyl-[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[6-[2-(2-methylphenyl)ethynyl]purin-9-yl]oxolan-3-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[6-[2-(2-methylphenyl)ethynyl]purin-9-yl]oxolan-3-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[6-[2-(2-methylphenyl)ethynyl]purin-9-yl]oxolan-3-yl]oxy-dimethylsilane is Cc1ccccc1C#Cc1ncnc2c1ncn2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1.

What is the InChIKey of tert-butyl-[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[6-[2-(2-methylphenyl)ethynyl]purin-9-yl]oxolan-3-yl]oxy-dimethylsilane?

The InChIKey is KXZLQZXLFCIYMM-OYUWMTPXSA-N. The full InChI is InChI=1S/C31H46N4O3Si2/c1-22-14-12-13-15-23(22)16-17-24-28-29(33-20-32-24)35(21-34-28)27-18-25(38-40(10,11)31(5,6)7)26(37-27)19-36-39(8,9)30(2,3)4/h12-15,20-21,25-27H,18-19H2,1-11H3/t25-,26+,27+/m0/s1.

What are the key properties of tert-butyl-[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[6-[2-(2-methylphenyl)ethynyl]purin-9-yl]oxolan-3-yl]oxy-dimethylsilane?

tert-butyl-[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[6-[2-(2-methylphenyl)ethynyl]purin-9-yl]oxolan-3-yl]oxy-dimethylsilane has a molecular weight of 578.91 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[6-[2-(2-methylphenyl)ethynyl]purin-9-yl]oxolan-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 101463064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).