[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl benzoate

C31H25N5O7 — CID 137288891

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl benzoate (PubChem CID 137288891) has the molecular formula C31H25N5O7 and a molecular weight of 579.57 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 137288891
• Molecular Formula: C31H25N5O7
• Molecular Weight: 579.57 g/mol
• Exact Mass: 579.18
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl benzoate
• SMILES: [H]/N=c1\ncn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2nc[nH]c12
• InChI: InChI=1S/C31H25N5O7/c32-26-23-27(34-17-33-23)36(18-35-26)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/h1-15,17-18,22,24-25,28,32H,16H2,(H,33,34)/b32-26-/t22-,24-,25-,28-/m1/s1
• InChIKey: QHJRWTCRNIGMGE-PGALUOIISA-N
• XLogP: 3.44
• TPSA: 158.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.57
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
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-imino-7H-purin-3-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl benzoate (CID 137288891) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl benzoate is [H]/N=c1\ncn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2nc[nH]c12.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl benzoate?

The InChIKey is QHJRWTCRNIGMGE-PGALUOIISA-N. The full InChI is InChI=1S/C31H25N5O7/c32-26-23-27(34-17-33-23)36(18-35-26)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/h1-15,17-18,22,24-25,28,32H,16H2,(H,33,34)/b32-26-/t22-,24-,25-,28-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl benzoate?

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 579.57 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 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-imino-7H-purin-3-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 137288891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).