[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-deuteriopurin-9-yl)oxolan-2-yl]methyl benzoate

C31H24N4O7 — CID 169099092

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-deuteriopurin-9-yl)oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-deuteriopurin-9-yl)oxolan-2-yl]methyl benzoate (PubChem CID 169099092) has the molecular formula C31H24N4O7 and a molecular weight of 565.56 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-deuteriopurin-9-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-deuteriopurin-9-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 169099092
• Molecular Formula: C31H24N4O7
• Molecular Weight: 565.56 g/mol
• Exact Mass: 565.17
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-deuteriopurin-9-yl)oxolan-2-yl]methyl benzoate
• SMILES: [2H]c1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C31H24N4O7/c36-29(20-10-4-1-5-11-20)39-17-24-25(41-30(37)21-12-6-2-7-13-21)26(42-31(38)22-14-8-3-9-15-22)28(40-24)35-19-34-23-16-32-18-33-27(23)35/h1-16,18-19,24-26,28H,17H2/t24-,25-,26-,28-/m1/s1/i16D
• InChIKey: DPDRXTDNHQNYSP-VZKMDADISA-N
• XLogP: 4.03
• TPSA: 131.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-deuteriopurin-9-yl)oxolan-2-yl]methyl benzoate (CID 169099092) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-deuteriopurin-9-yl)oxolan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-deuteriopurin-9-yl)oxolan-2-yl]methyl benzoate is [2H]c1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

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

The InChIKey is DPDRXTDNHQNYSP-VZKMDADISA-N. The full InChI is InChI=1S/C31H24N4O7/c36-29(20-10-4-1-5-11-20)39-17-24-25(41-30(37)21-12-6-2-7-13-21)26(42-31(38)22-14-8-3-9-15-22)28(40-24)35-19-34-23-16-32-18-33-27(23)35/h1-16,18-19,24-26,28H,17H2/t24-,25-,26-,28-/m1/s1/i16D.

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

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-deuteriopurin-9-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 565.56 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-deuteriopurin-9-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 169099092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).