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

C37H37N5O7 — CID 10908507

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

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(hexylamino)purin-9-yl]oxolan-2-yl]methyl benzoate (PubChem CID 10908507) has the molecular formula C37H37N5O7 and a molecular weight of 663.73 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(hexylamino)purin-9-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(hexylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
• PubChem CID: 10908507
• Molecular Formula: C37H37N5O7
• Molecular Weight: 663.73 g/mol
• Exact Mass: 663.27
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(hexylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
• SMILES: CCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C37H37N5O7/c1-2-3-4-14-21-38-32-29-33(40-23-39-32)42(24-41-29)34-31(49-37(45)27-19-12-7-13-20-27)30(48-36(44)26-17-10-6-11-18-26)28(47-34)22-46-35(43)25-15-8-5-9-16-25/h5-13,15-20,23-24,28,30-31,34H,2-4,14,21-22H2,1H3,(H,38,39,40)/t28-,30-,31-,34-/m1/s1
• InChIKey: IFTHGIURPFJXDY-UTBAFCPYSA-N
• XLogP: 6.02
• TPSA: 143.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.73
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(hexylamino)purin-9-yl]oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(hexylamino)purin-9-yl]oxolan-2-yl]methyl benzoate (CID 10908507) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(hexylamino)purin-9-yl]oxolan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(hexylamino)purin-9-yl]oxolan-2-yl]methyl benzoate is CCCCCCNc1ncnc2c1ncn2[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,4R,5R)-3,4-dibenzoyloxy-5-[6-(hexylamino)purin-9-yl]oxolan-2-yl]methyl benzoate?

The InChIKey is IFTHGIURPFJXDY-UTBAFCPYSA-N. The full InChI is InChI=1S/C37H37N5O7/c1-2-3-4-14-21-38-32-29-33(40-23-39-32)42(24-41-29)34-31(49-37(45)27-19-12-7-13-20-27)30(48-36(44)26-17-10-6-11-18-26)28(47-34)22-46-35(43)25-15-8-5-9-16-25/h5-13,15-20,23-24,28,30-31,34H,2-4,14,21-22H2,1H3,(H,38,39,40)/t28-,30-,31-,34-/m1/s1.

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

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(hexylamino)purin-9-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 663.73 g/mol, XLogP of 6.02, 14 rotatable bonds, 1 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-(hexylamino)purin-9-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10908507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).