[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-oxo-1-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]purin-9-yl]oxolan-2-yl]methyl benzoate

C34H23F5N4O8 — CID 11991506

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-oxo-1-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]purin-9-yl]oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-oxo-1-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]purin-9-yl]oxolan-2-yl]methyl benzoate (PubChem CID 11991506) has the molecular formula C34H23F5N4O8 and a molecular weight of 710.57 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-oxo-1-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]purin-9-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-oxo-1-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]purin-9-yl]oxolan-2-yl]methyl benzoate
• PubChem CID: 11991506
• Molecular Formula: C34H23F5N4O8
• Molecular Weight: 710.57 g/mol
• Exact Mass: 710.14
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-oxo-1-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]purin-9-yl]oxolan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](n2cnc3c(=O)n(/C(F)=C(\F)C(F)(F)F)cnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H23F5N4O8/c35-26(34(37,38)39)27(36)42-18-41-28-23(29(42)44)40-17-43(28)30-25(51-33(47)21-14-8-3-9-15-21)24(50-32(46)20-12-6-2-7-13-20)22(49-30)16-48-31(45)19-10-4-1-5-11-19/h1-15,17-18,22,24-25,30H,16H2/b27-26-/t22-,24-,25-,30-/m1/s1
• InChIKey: NLIMNLZTUQRMOB-YEYYFFTCSA-N
• XLogP: 5.43
• TPSA: 140.84 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.57
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-oxo-1-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]purin-9-yl]oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-oxo-1-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]purin-9-yl]oxolan-2-yl]methyl benzoate (CID 11991506) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-oxo-1-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]purin-9-yl]oxolan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-oxo-1-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]purin-9-yl]oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2cnc3c(=O)n(/C(F)=C(\F)C(F)(F)F)cnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

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

The InChIKey is NLIMNLZTUQRMOB-YEYYFFTCSA-N. The full InChI is InChI=1S/C34H23F5N4O8/c35-26(34(37,38)39)27(36)42-18-41-28-23(29(42)44)40-17-43(28)30-25(51-33(47)21-14-8-3-9-15-21)24(50-32(46)20-12-6-2-7-13-20)22(49-30)16-48-31(45)19-10-4-1-5-11-19/h1-15,17-18,22,24-25,30H,16H2/b27-26-/t22-,24-,25-,30-/m1/s1.

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

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-oxo-1-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]purin-9-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 710.57 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-oxo-1-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]purin-9-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 11991506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).