[(2R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate

C34H29N5O9 — CID 137216248

About [(2R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate

[(2R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 137216248) has the molecular formula C34H29N5O9 and a molecular weight of 651.63 g/mol. Its IUPAC name is [(2R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
• PubChem CID: 137216248
• Molecular Formula: C34H29N5O9
• Molecular Weight: 651.63 g/mol
• Exact Mass: 651.20
• IUPAC Name: [(2R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
• SMILES: CC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)[C@@]2(C)OC(=O)c2ccccc2)c(=O)[nH]1
• InChI: InChI=1S/C34H29N5O9/c1-20(40)36-33-37-27-25(28(41)38-33)35-19-39(27)32-34(2,48-31(44)23-16-10-5-11-17-23)26(47-30(43)22-14-8-4-9-15-22)24(46-32)18-45-29(42)21-12-6-3-7-13-21/h3-17,19,24,26,32H,18H2,1-2H3,(H2,36,37,38,40,41)/t24-,26?,32-,34-/m1/s1
• InChIKey: PYNJSQLPBBLTIR-HKLDIMADSA-N
• XLogP: 3.67
• TPSA: 180.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.63
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
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,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate (CID 137216248) is [(2R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate is CC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)[C@@]2(C)OC(=O)c2ccccc2)c(=O)[nH]1.

What is the InChIKey of [(2R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate?

The InChIKey is PYNJSQLPBBLTIR-HKLDIMADSA-N. The full InChI is InChI=1S/C34H29N5O9/c1-20(40)36-33-37-27-25(28(41)38-33)35-19-39(27)32-34(2,48-31(44)23-16-10-5-11-17-23)26(47-30(43)22-14-8-4-9-15-22)24(46-32)18-45-29(42)21-12-6-3-7-13-21/h3-17,19,24,26,32H,18H2,1-2H3,(H2,36,37,38,40,41)/t24-,26?,32-,34-/m1/s1.

What are the key properties of [(2R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate?

[(2R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 651.63 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 137216248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).