[(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate

C24H17Cl2FN4O5 — CID 135156705

About [(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate

[(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate (PubChem CID 135156705) has the molecular formula C24H17Cl2FN4O5 and a molecular weight of 531.33 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate
• PubChem CID: 135156705
• Molecular Formula: C24H17Cl2FN4O5
• Molecular Weight: 531.33 g/mol
• Exact Mass: 530.06
• IUPAC Name: [(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](n2ncc3c(Cl)nc(Cl)nc32)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H17Cl2FN4O5/c25-19-15-11-28-31(20(15)30-24(26)29-19)21-17(27)18(36-23(33)14-9-5-2-6-10-14)16(35-21)12-34-22(32)13-7-3-1-4-8-13/h1-11,16-18,21H,12H2/t16-,17+,18-,21-/m1/s1
• InChIKey: IDQYQRFNNYYORM-BMQTXXJKSA-N
• XLogP: 4.45
• TPSA: 105.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.33
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate (CID 135156705) is [(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2ncc3c(Cl)nc(Cl)nc32)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate?

The InChIKey is IDQYQRFNNYYORM-BMQTXXJKSA-N. The full InChI is InChI=1S/C24H17Cl2FN4O5/c25-19-15-11-28-31(20(15)30-24(26)29-19)21-17(27)18(36-23(33)14-9-5-2-6-10-14)16(35-21)12-34-22(32)13-7-3-1-4-8-13/h1-11,16-18,21H,12H2/t16-,17+,18-,21-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate?

[(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 531.33 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 135156705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).