[(2R,5R)-3-benzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate

C25H18ClF2N3O5 — CID 134971405

About [(2R,5R)-3-benzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate

[(2R,5R)-3-benzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate (PubChem CID 134971405) has the molecular formula C25H18ClF2N3O5 and a molecular weight of 513.88 g/mol. Its IUPAC name is [(2R,5R)-3-benzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,5R)-3-benzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate
• PubChem CID: 134971405
• Molecular Formula: C25H18ClF2N3O5
• Molecular Weight: 513.88 g/mol
• Exact Mass: 513.09
• IUPAC Name: [(2R,5R)-3-benzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](n2cc(F)c3c(Cl)ncnc32)C(F)C1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H18ClF2N3O5/c26-21-18-16(27)11-31(22(18)30-13-29-21)23-19(28)20(36-25(33)15-9-5-2-6-10-15)17(35-23)12-34-24(32)14-7-3-1-4-8-14/h1-11,13,17,19-20,23H,12H2/t17-,19?,20?,23-/m1/s1
• InChIKey: ZORLGXRNIODWEQ-AGTGTDPFSA-N
• XLogP: 4.54
• TPSA: 92.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.88
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(2R,5R)-3-benzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate (CID 134971405) is [(2R,5R)-3-benzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,5R)-3-benzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2cc(F)c3c(Cl)ncnc32)C(F)C1OC(=O)c1ccccc1)c1ccccc1.

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

The InChIKey is ZORLGXRNIODWEQ-AGTGTDPFSA-N. The full InChI is InChI=1S/C25H18ClF2N3O5/c26-21-18-16(27)11-31(22(18)30-13-29-21)23-19(28)20(36-25(33)15-9-5-2-6-10-15)17(35-23)12-34-24(32)14-7-3-1-4-8-14/h1-11,13,17,19-20,23H,12H2/t17-,19?,20?,23-/m1/s1.

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

[(2R,5R)-3-benzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 513.88 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-3-benzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 134971405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).