[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate

C35H25FN4O7S — CID 44627143

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate (PubChem CID 44627143) has the molecular formula C35H25FN4O7S and a molecular weight of 664.67 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate
• PubChem CID: 44627143
• Molecular Formula: C35H25FN4O7S
• Molecular Weight: 664.67 g/mol
• Exact Mass: 664.14
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](n2cc(F)c3c(-c4nccs4)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H25FN4O7S/c36-24-18-40(30-26(24)27(38-20-39-30)31-37-16-17-48-31)32-29(47-35(43)23-14-8-3-9-15-23)28(46-34(42)22-12-6-2-7-13-22)25(45-32)19-44-33(41)21-10-4-1-5-11-21/h1-18,20,25,28-29,32H,19H2/t25-,28-,29-,32-/m1/s1
• InChIKey: VLNGDMFXZGUCQQ-FANUBLADSA-N
• XLogP: 5.90
• TPSA: 131.73 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.67
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate (CID 44627143) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2cc(F)c3c(-c4nccs4)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate?

The InChIKey is VLNGDMFXZGUCQQ-FANUBLADSA-N. The full InChI is InChI=1S/C35H25FN4O7S/c36-24-18-40(30-26(24)27(38-20-39-30)31-37-16-17-48-31)32-29(47-35(43)23-14-8-3-9-15-23)28(46-34(42)22-12-6-2-7-13-22)25(45-32)19-44-33(41)21-10-4-1-5-11-21/h1-18,20,25,28-29,32H,19H2/t25-,28-,29-,32-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate?

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 664.67 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 44627143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).