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

C31H23ClN4O7 — CID 11050270

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

[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate (PubChem CID 11050270) has the molecular formula C31H23ClN4O7 and a molecular weight of 599.00 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 11050270
• Molecular Formula: C31H23ClN4O7
• Molecular Weight: 599.00 g/mol
• Exact Mass: 598.13
• IUPAC Name: [(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H23ClN4O7/c32-26-23-27(34-17-33-26)36(18-35-23)28-25(43-31(39)21-14-8-3-9-15-21)24(42-30(38)20-12-6-2-7-13-20)22(41-28)16-40-29(37)19-10-4-1-5-11-19/h1-15,17-18,22,24-25,28H,16H2/t22-,24+,25-,28-/m1/s1
• InChIKey: ICXJNBAYBXYBLB-BOFKSZNZSA-N
• XLogP: 4.69
• TPSA: 131.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.00
LogP ≤ 5	4.69
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,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate (CID 11050270) is [(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.

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

The InChIKey is ICXJNBAYBXYBLB-BOFKSZNZSA-N. The full InChI is InChI=1S/C31H23ClN4O7/c32-26-23-27(34-17-33-26)36(18-35-23)28-25(43-31(39)21-14-8-3-9-15-21)24(42-30(38)20-12-6-2-7-13-20)22(41-28)16-40-29(37)19-10-4-1-5-11-19/h1-15,17-18,22,24-25,28H,16H2/t22-,24+,25-,28-/m1/s1.

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

[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 599.00 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 11050270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).