[(2R,3R,4R,5S)-3-benzoyloxy-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate

C26H20BrClFN3O5 — CID 59583558

About [(2R,3R,4R,5S)-3-benzoyloxy-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate

[(2R,3R,4R,5S)-3-benzoyloxy-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 59583558) has the molecular formula C26H20BrClFN3O5 and a molecular weight of 588.82 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3-benzoyloxy-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-3-benzoyloxy-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
• PubChem CID: 59583558
• Molecular Formula: C26H20BrClFN3O5
• Molecular Weight: 588.82 g/mol
• Exact Mass: 587.03
• IUPAC Name: [(2R,3R,4R,5S)-3-benzoyloxy-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
• SMILES: C[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@@H]1n1cc(Br)c2c(Cl)ncnc21
• InChI: InChI=1S/C26H20BrClFN3O5/c1-26(29)20(37-24(34)16-10-6-3-7-11-16)18(13-35-23(33)15-8-4-2-5-9-15)36-25(26)32-12-17(27)19-21(28)30-14-31-22(19)32/h2-12,14,18,20,25H,13H2,1H3/t18-,20-,25+,26-/m1/s1
• InChIKey: CIQDXGYYCMXRBD-VCKZZREYSA-N
• XLogP: 5.56
• TPSA: 92.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.82
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3-benzoyloxy-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5S)-3-benzoyloxy-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate (CID 59583558) is [(2R,3R,4R,5S)-3-benzoyloxy-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5S)-3-benzoyloxy-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5S)-3-benzoyloxy-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate is C[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@@H]1n1cc(Br)c2c(Cl)ncnc21.

What is the InChIKey of [(2R,3R,4R,5S)-3-benzoyloxy-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?

The InChIKey is CIQDXGYYCMXRBD-VCKZZREYSA-N. The full InChI is InChI=1S/C26H20BrClFN3O5/c1-26(29)20(37-24(34)16-10-6-3-7-11-16)18(13-35-23(33)15-8-4-2-5-9-15)36-25(26)32-12-17(27)19-21(28)30-14-31-22(19)32/h2-12,14,18,20,25H,13H2,1H3/t18-,20-,25+,26-/m1/s1.

What are the key properties of [(2R,3R,4R,5S)-3-benzoyloxy-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?

[(2R,3R,4R,5S)-3-benzoyloxy-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 588.82 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-3-benzoyloxy-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 59583558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).