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

C29H44N6O7Si2 — CID 174107022

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

[5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] nitrate (PubChem CID 174107022) has the molecular formula C29H44N6O7Si2 and a molecular weight of 644.88 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] nitrate.

Molecular Properties

• Compound Name: [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] nitrate
• PubChem CID: 174107022
• Molecular Formula: C29H44N6O7Si2
• Molecular Weight: 644.88 g/mol
• Exact Mass: 644.28
• IUPAC Name: [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] nitrate
• SMILES: CC(C)(C)[Si](C)(C)OCC1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(O[Si](C)(C)C(C)(C)C)C1O[N+](=O)[O-]
• InChI: InChI=1S/C29H44N6O7Si2/c1-28(2,3)43(7,8)39-16-20-22(41-35(37)38)23(42-44(9,10)29(4,5)6)27(40-20)34-18-32-21-24(30-17-31-25(21)34)33-26(36)19-14-12-11-13-15-19/h11-15,17-18,20,22-23,27H,16H2,1-10H3,(H,30,31,33,36)
• InChIKey: XYHKJLHCHCPQJZ-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 152.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.88
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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] nitrate?

The IUPAC name of [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] nitrate (CID 174107022) is [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] nitrate.

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] nitrate?

The canonical SMILES for [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] nitrate is CC(C)(C)[Si](C)(C)OCC1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(O[Si](C)(C)C(C)(C)C)C1O[N+](=O)[O-].

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] nitrate?

The InChIKey is XYHKJLHCHCPQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N6O7Si2/c1-28(2,3)43(7,8)39-16-20-22(41-35(37)38)23(42-44(9,10)29(4,5)6)27(40-20)34-18-32-21-24(30-17-31-25(21)34)33-26(36)19-14-12-11-13-15-19/h11-15,17-18,20,22-23,27H,16H2,1-10H3,(H,30,31,33,36).

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] nitrate?

[5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] nitrate has a molecular weight of 644.88 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 11 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] nitrate is sourced from PubChem (CID 174107022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).