[(2R,3S,4R)-4-azido-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate

C25H20ClN7O5 — CID 90448694

About [(2R,3S,4R)-4-azido-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate

[(2R,3S,4R)-4-azido-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 90448694) has the molecular formula C25H20ClN7O5 and a molecular weight of 533.93 g/mol. Its IUPAC name is [(2R,3S,4R)-4-azido-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R)-4-azido-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
• PubChem CID: 90448694
• Molecular Formula: C25H20ClN7O5
• Molecular Weight: 533.93 g/mol
• Exact Mass: 533.12
• IUPAC Name: [(2R,3S,4R)-4-azido-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
• SMILES: C[C@]1(N=[N+]=[N-])C(n2cnc3c(Cl)ncnc32)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C25H20ClN7O5/c1-25(31-32-27)19(38-23(35)16-10-6-3-7-11-16)17(12-36-22(34)15-8-4-2-5-9-15)37-24(25)33-14-30-18-20(26)28-13-29-21(18)33/h2-11,13-14,17,19,24H,12H2,1H3/t17-,19-,24?,25-/m1/s1
• InChIKey: BWOIDYRSRBCPPZ-OLLVUZKISA-N
• XLogP: 4.53
• TPSA: 154.19 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.93
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-azido-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4R)-4-azido-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate (CID 90448694) is [(2R,3S,4R)-4-azido-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate.

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

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

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

The InChIKey is BWOIDYRSRBCPPZ-OLLVUZKISA-N. The full InChI is InChI=1S/C25H20ClN7O5/c1-25(31-32-27)19(38-23(35)16-10-6-3-7-11-16)17(12-36-22(34)15-8-4-2-5-9-15)37-24(25)33-14-30-18-20(26)28-13-29-21(18)33/h2-11,13-14,17,19,24H,12H2,1H3/t17-,19-,24?,25-/m1/s1.

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

[(2R,3S,4R)-4-azido-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 533.93 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R)-4-azido-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 90448694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).