1-[4-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl]ethanone

C30H46N4O4Si2 — CID 11433206

About 1-[4-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl]ethanone

1-[4-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl]ethanone (PubChem CID 11433206) has the molecular formula C30H46N4O4Si2 and a molecular weight of 582.89 g/mol. Its IUPAC name is 1-[4-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl]ethanone
• PubChem CID: 11433206
• Molecular Formula: C30H46N4O4Si2
• Molecular Weight: 582.89 g/mol
• Exact Mass: 582.31
• IUPAC Name: 1-[4-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl]ethanone
• SMILES: CC(=O)c1ccc(-c2ncnc3c2ncn3[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)cc1
• InChI: InChI=1S/C30H46N4O4Si2/c1-20(35)21-12-14-22(15-13-21)26-27-28(32-18-31-26)34(19-33-27)25-16-23(38-40(10,11)30(5,6)7)24(37-25)17-36-39(8,9)29(2,3)4/h12-15,18-19,23-25H,16-17H2,1-11H3/t23-,24+,25+/m0/s1
• InChIKey: HXAMXFSFOVOFKQ-ISJGIBHGSA-N
• XLogP: 7.40
• TPSA: 88.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.89
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl]ethanone?

The IUPAC name of 1-[4-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl]ethanone (CID 11433206) is 1-[4-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl]ethanone?

The canonical SMILES for 1-[4-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl]ethanone is CC(=O)c1ccc(-c2ncnc3c2ncn3[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)cc1.

What is the InChIKey of 1-[4-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl]ethanone?

The InChIKey is HXAMXFSFOVOFKQ-ISJGIBHGSA-N. The full InChI is InChI=1S/C30H46N4O4Si2/c1-20(35)21-12-14-22(15-13-21)26-27-28(32-18-31-26)34(19-33-27)25-16-23(38-40(10,11)30(5,6)7)24(37-25)17-36-39(8,9)29(2,3)4/h12-15,18-19,23-25H,16-17H2,1-11H3/t23-,24+,25+/m0/s1.

What are the key properties of 1-[4-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl]ethanone?

1-[4-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl]ethanone has a molecular weight of 582.89 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl]ethanone is sourced from PubChem (CID 11433206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).