[(R)-(4-chlorophenyl)-[(2R,3R,4R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl] 4-phenylbenzoate

C34H26Cl2FN3O7 — CID 167166531

About [(R)-(4-chlorophenyl)-[(2R,3R,4R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl] 4-phenylbenzoate

[(R)-(4-chlorophenyl)-[(2R,3R,4R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl] 4-phenylbenzoate (PubChem CID 167166531) has the molecular formula C34H26Cl2FN3O7 and a molecular weight of 678.50 g/mol. Its IUPAC name is [(R)-(4-chlorophenyl)-[(2R,3R,4R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl] 4-phenylbenzoate.

Molecular Properties

• Compound Name: [(R)-(4-chlorophenyl)-[(2R,3R,4R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl] 4-phenylbenzoate
• PubChem CID: 167166531
• Molecular Formula: C34H26Cl2FN3O7
• Molecular Weight: 678.50 g/mol
• Exact Mass: 677.11
• IUPAC Name: [(R)-(4-chlorophenyl)-[(2R,3R,4R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl] 4-phenylbenzoate
• SMILES: CC(=O)O[C@@H]1[C@@H]([C@H](OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)OC(n2cc(F)c3c(Cl)ncnc32)[C@@H]1OC(C)=O
• InChI: InChI=1S/C34H26Cl2FN3O7/c1-18(41)44-29-28(46-33(30(29)45-19(2)42)40-16-25(37)26-31(36)38-17-39-32(26)40)27(22-12-14-24(35)15-13-22)47-34(43)23-10-8-21(9-11-23)20-6-4-3-5-7-20/h3-17,27-30,33H,1-2H3/t27-,28-,29-,30-,33?/m1/s1
• InChIKey: NMZPLERKTWZRBO-BRYYEUJPSA-N
• XLogP: 6.90
• TPSA: 118.84 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.50
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(R)-(4-chlorophenyl)-[(2R,3R,4R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl] 4-phenylbenzoate?

The IUPAC name of [(R)-(4-chlorophenyl)-[(2R,3R,4R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl] 4-phenylbenzoate (CID 167166531) is [(R)-(4-chlorophenyl)-[(2R,3R,4R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl] 4-phenylbenzoate.

What is the SMILES notation for [(R)-(4-chlorophenyl)-[(2R,3R,4R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl] 4-phenylbenzoate?

The canonical SMILES for [(R)-(4-chlorophenyl)-[(2R,3R,4R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl] 4-phenylbenzoate is CC(=O)O[C@@H]1[C@@H]([C@H](OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)OC(n2cc(F)c3c(Cl)ncnc32)[C@@H]1OC(C)=O.

What is the InChIKey of [(R)-(4-chlorophenyl)-[(2R,3R,4R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl] 4-phenylbenzoate?

The InChIKey is NMZPLERKTWZRBO-BRYYEUJPSA-N. The full InChI is InChI=1S/C34H26Cl2FN3O7/c1-18(41)44-29-28(46-33(30(29)45-19(2)42)40-16-25(37)26-31(36)38-17-39-32(26)40)27(22-12-14-24(35)15-13-22)47-34(43)23-10-8-21(9-11-23)20-6-4-3-5-7-20/h3-17,27-30,33H,1-2H3/t27-,28-,29-,30-,33?/m1/s1.

What are the key properties of [(R)-(4-chlorophenyl)-[(2R,3R,4R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl] 4-phenylbenzoate?

[(R)-(4-chlorophenyl)-[(2R,3R,4R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl] 4-phenylbenzoate has a molecular weight of 678.50 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-(4-chlorophenyl)-[(2R,3R,4R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl] 4-phenylbenzoate is sourced from PubChem (CID 167166531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).