[2-[9-[(3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate

C36H60N4O6Si3 — CID 154717862

About [2-[9-[(3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate

[2-[9-[(3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate (PubChem CID 154717862) has the molecular formula C36H60N4O6Si3 and a molecular weight of 729.16 g/mol. Its IUPAC name is [2-[9-[(3S,4S,5S)-3,4-bis[[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-[(3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate
• PubChem CID: 154717862
• Molecular Formula: C36H60N4O6Si3
• Molecular Weight: 729.16 g/mol
• Exact Mass: 728.38
• IUPAC Name: [2-[9-[(3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate
• SMILES: CC(=O)Oc1ccccc1-c1ncnc2c1ncn2C1O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C36H60N4O6Si3/c1-24(41)43-26-20-18-17-19-25(26)28-29-32(38-22-37-28)40(23-39-29)33-31(46-49(15,16)36(8,9)10)30(45-48(13,14)35(5,6)7)27(44-33)21-42-47(11,12)34(2,3)4/h17-20,22-23,27,30-31,33H,21H2,1-16H3/t27-,30-,31-,33?/m0/s1
• InChIKey: DSANAKNCWIKKTI-WFZMQKEQSA-N
• XLogP: 9.12
• TPSA: 106.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.16
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[(3S,4S,5S)-3,4-bis[[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-[(3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate (CID 154717862) is [2-[9-[(3S,4S,5S)-3,4-bis[[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-[(3S,4S,5S)-3,4-bis[[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-[(3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate is CC(=O)Oc1ccccc1-c1ncnc2c1ncn2C1O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [2-[9-[(3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate?

The InChIKey is DSANAKNCWIKKTI-WFZMQKEQSA-N. The full InChI is InChI=1S/C36H60N4O6Si3/c1-24(41)43-26-20-18-17-19-25(26)28-29-32(38-22-37-28)40(23-39-29)33-31(46-49(15,16)36(8,9)10)30(45-48(13,14)35(5,6)7)27(44-33)21-42-47(11,12)34(2,3)4/h17-20,22-23,27,30-31,33H,21H2,1-16H3/t27-,30-,31-,33?/m0/s1.

What are the key properties of [2-[9-[(3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate?

[2-[9-[(3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate has a molecular weight of 729.16 g/mol, XLogP of 9.12, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[9-[(3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate is sourced from PubChem (CID 154717862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).