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

C30H46N4O5Si2 — CID 71817733

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

[2-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate (PubChem CID 71817733) has the molecular formula C30H46N4O5Si2 and a molecular weight of 598.89 g/mol. Its IUPAC name is [2-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate
• PubChem CID: 71817733
• Molecular Formula: C30H46N4O5Si2
• Molecular Weight: 598.89 g/mol
• Exact Mass: 598.30
• IUPAC Name: [2-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate
• SMILES: CC(=O)Oc1ccccc1-c1ncnc2c1ncn2[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/C30H46N4O5Si2/c1-20(35)37-22-15-13-12-14-21(22)26-27-28(32-18-31-26)34(19-33-27)25-16-23(39-41(10,11)30(5,6)7)24(38-25)17-36-40(8,9)29(2,3)4/h12-15,18-19,23-25H,16-17H2,1-11H3/t23-,24+,25+/m0/s1
• InChIKey: LXLLCKPMRWOVCN-ISJGIBHGSA-N
• XLogP: 7.12
• TPSA: 97.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.89
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate (CID 71817733) is [2-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate.

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

The canonical SMILES for [2-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate is CC(=O)Oc1ccccc1-c1ncnc2c1ncn2[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 [2-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate?

The InChIKey is LXLLCKPMRWOVCN-ISJGIBHGSA-N. The full InChI is InChI=1S/C30H46N4O5Si2/c1-20(35)37-22-15-13-12-14-21(22)26-27-28(32-18-31-26)34(19-33-27)25-16-23(39-41(10,11)30(5,6)7)24(38-25)17-36-40(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 [2-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate?

[2-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate has a molecular weight of 598.89 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate is sourced from PubChem (CID 71817733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).