[3,4-dibenzoyloxy-5-[6-(2-propylimidazol-1-yl)purin-9-yl]oxolan-2-yl]methyl benzoate

C37H32N6O7 — CID 73066418

About [3,4-dibenzoyloxy-5-[6-(2-propylimidazol-1-yl)purin-9-yl]oxolan-2-yl]methyl benzoate

[3,4-dibenzoyloxy-5-[6-(2-propylimidazol-1-yl)purin-9-yl]oxolan-2-yl]methyl benzoate (PubChem CID 73066418) has the molecular formula C37H32N6O7 and a molecular weight of 672.70 g/mol. Its IUPAC name is [3,4-dibenzoyloxy-5-[6-(2-propylimidazol-1-yl)purin-9-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [3,4-dibenzoyloxy-5-[6-(2-propylimidazol-1-yl)purin-9-yl]oxolan-2-yl]methyl benzoate
• PubChem CID: 73066418
• Molecular Formula: C37H32N6O7
• Molecular Weight: 672.70 g/mol
• Exact Mass: 672.23
• IUPAC Name: [3,4-dibenzoyloxy-5-[6-(2-propylimidazol-1-yl)purin-9-yl]oxolan-2-yl]methyl benzoate
• SMILES: CCCc1nccn1-c1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C37H32N6O7/c1-2-12-28-38-19-20-42(28)32-29-33(40-22-39-32)43(23-41-29)34-31(50-37(46)26-17-10-5-11-18-26)30(49-36(45)25-15-8-4-9-16-25)27(48-34)21-47-35(44)24-13-6-3-7-14-24/h3-11,13-20,22-23,27,30-31,34H,2,12,21H2,1H3
• InChIKey: DXBQUKMIAPURQP-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 149.55 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.70
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4-dibenzoyloxy-5-[6-(2-propylimidazol-1-yl)purin-9-yl]oxolan-2-yl]methyl benzoate?

The IUPAC name of [3,4-dibenzoyloxy-5-[6-(2-propylimidazol-1-yl)purin-9-yl]oxolan-2-yl]methyl benzoate (CID 73066418) is [3,4-dibenzoyloxy-5-[6-(2-propylimidazol-1-yl)purin-9-yl]oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [3,4-dibenzoyloxy-5-[6-(2-propylimidazol-1-yl)purin-9-yl]oxolan-2-yl]methyl benzoate?

The canonical SMILES for [3,4-dibenzoyloxy-5-[6-(2-propylimidazol-1-yl)purin-9-yl]oxolan-2-yl]methyl benzoate is CCCc1nccn1-c1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

What is the InChIKey of [3,4-dibenzoyloxy-5-[6-(2-propylimidazol-1-yl)purin-9-yl]oxolan-2-yl]methyl benzoate?

The InChIKey is DXBQUKMIAPURQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N6O7/c1-2-12-28-38-19-20-42(28)32-29-33(40-22-39-32)43(23-41-29)34-31(50-37(46)26-17-10-5-11-18-26)30(49-36(45)25-15-8-4-9-16-25)27(48-34)21-47-35(44)24-13-6-3-7-14-24/h3-11,13-20,22-23,27,30-31,34H,2,12,21H2,1H3.

What are the key properties of [3,4-dibenzoyloxy-5-[6-(2-propylimidazol-1-yl)purin-9-yl]oxolan-2-yl]methyl benzoate?

[3,4-dibenzoyloxy-5-[6-(2-propylimidazol-1-yl)purin-9-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 672.70 g/mol, XLogP of 5.17, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dibenzoyloxy-5-[6-(2-propylimidazol-1-yl)purin-9-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 73066418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).