[5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methyl sulfate

C30H47N5O8SSi2 — CID 174106765

About [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methyl sulfate

[5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methyl sulfate (PubChem CID 174106765) has the molecular formula C30H47N5O8SSi2 and a molecular weight of 693.97 g/mol. Its IUPAC name is [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methyl sulfate.

Molecular Properties

• Compound Name: [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methyl sulfate
• PubChem CID: 174106765
• Molecular Formula: C30H47N5O8SSi2
• Molecular Weight: 693.97 g/mol
• Exact Mass: 693.27
• IUPAC Name: [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methyl sulfate
• SMILES: COS(=O)(=O)OC1C(CO[Si](C)(C)C(C)(C)C)OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C30H47N5O8SSi2/c1-29(2,3)45(8,9)40-17-21-23(42-44(37,38)39-7)24(43-46(10,11)30(4,5)6)28(41-21)35-19-33-22-25(31-18-32-26(22)35)34-27(36)20-15-13-12-14-16-20/h12-16,18-19,21,23-24,28H,17H2,1-11H3,(H,31,32,34,36)
• InChIKey: QONIDZNTENTDPM-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 152.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.97
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methyl sulfate?

The IUPAC name of [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methyl sulfate (CID 174106765) is [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methyl sulfate.

What is the SMILES notation for [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methyl sulfate?

The canonical SMILES for [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methyl sulfate is COS(=O)(=O)OC1C(CO[Si](C)(C)C(C)(C)C)OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methyl sulfate?

The InChIKey is QONIDZNTENTDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N5O8SSi2/c1-29(2,3)45(8,9)40-17-21-23(42-44(37,38)39-7)24(43-46(10,11)30(4,5)6)28(41-21)35-19-33-22-25(31-18-32-26(22)35)34-27(36)20-15-13-12-14-16-20/h12-16,18-19,21,23-24,28H,17H2,1-11H3,(H,31,32,34,36).

What are the key properties of [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methyl sulfate?

[5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methyl sulfate has a molecular weight of 693.97 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methyl sulfate is sourced from PubChem (CID 174106765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).