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

C32H26N4O8 — CID 15115667

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

[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate (PubChem CID 15115667) has the molecular formula C32H26N4O8 and a molecular weight of 594.58 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 15115667
• Molecular Formula: C32H26N4O8
• Molecular Weight: 594.58 g/mol
• Exact Mass: 594.18
• IUPAC Name: [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
• SMILES: COc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C32H26N4O8/c1-40-28-24-27(33-18-34-28)36(19-35-24)29-26(44-32(39)22-15-9-4-10-16-22)25(43-31(38)21-13-7-3-8-14-21)23(42-29)17-41-30(37)20-11-5-2-6-12-20/h2-16,18-19,23,25-26,29H,17H2,1H3/t23-,25-,26+,29-/m1/s1
• InChIKey: WSCAFXARAHJOHP-JAVQUFKRSA-N
• XLogP: 4.04
• TPSA: 140.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.58
LogP ≤ 5	4.04
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,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate (CID 15115667) is [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate is COc1ncnc2c1ncn2[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,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate?

The InChIKey is WSCAFXARAHJOHP-JAVQUFKRSA-N. The full InChI is InChI=1S/C32H26N4O8/c1-40-28-24-27(33-18-34-28)36(19-35-24)29-26(44-32(39)22-15-9-4-10-16-22)25(43-31(38)21-13-7-3-8-14-21)23(42-29)17-41-30(37)20-11-5-2-6-12-20/h2-16,18-19,23,25-26,29H,17H2,1H3/t23-,25-,26+,29-/m1/s1.

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

[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 594.58 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 15115667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).