[(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate

C26H21ClIN3O5 — CID 121391376

About [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate

[(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate (PubChem CID 121391376) has the molecular formula C26H21ClIN3O5 and a molecular weight of 617.83 g/mol. Its IUPAC name is [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate
• PubChem CID: 121391376
• Molecular Formula: C26H21ClIN3O5
• Molecular Weight: 617.83 g/mol
• Exact Mass: 617.02
• IUPAC Name: [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate
• SMILES: CC[C@H]1O[C@@H](n2cc(I)c3c(Cl)ncnc32)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C26H21ClIN3O5/c1-2-18-20(35-25(32)15-9-5-3-6-10-15)21(36-26(33)16-11-7-4-8-12-16)24(34-18)31-13-17(28)19-22(27)29-14-30-23(19)31/h3-14,18,20-21,24H,2H2,1H3/t18-,20?,21+,24-/m1/s1
• InChIKey: WQHVTKXKHJKEMX-SHAXZFCKSA-N
• XLogP: 5.45
• TPSA: 92.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.83
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate?

The IUPAC name of [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate (CID 121391376) is [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate.

What is the SMILES notation for [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate?

The canonical SMILES for [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate is CC[C@H]1O[C@@H](n2cc(I)c3c(Cl)ncnc32)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate?

The InChIKey is WQHVTKXKHJKEMX-SHAXZFCKSA-N. The full InChI is InChI=1S/C26H21ClIN3O5/c1-2-18-20(35-25(32)15-9-5-3-6-10-15)21(36-26(33)16-11-7-4-8-12-16)24(34-18)31-13-17(28)19-22(27)29-14-30-23(19)31/h3-14,18,20-21,24H,2H2,1H3/t18-,20?,21+,24-/m1/s1.

What are the key properties of [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate?

[(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate has a molecular weight of 617.83 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate is sourced from PubChem (CID 121391376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).