[(1S,3R,4R,5R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-1-(4-chlorophenyl)-5-hydroxypentyl] 4-phenylbenzoate

C34H28Cl2FN3O7 — CID 167166530

About [(1S,3R,4R,5R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-1-(4-chlorophenyl)-5-hydroxypentyl] 4-phenylbenzoate

[(1S,3R,4R,5R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-1-(4-chlorophenyl)-5-hydroxypentyl] 4-phenylbenzoate (PubChem CID 167166530) has the molecular formula C34H28Cl2FN3O7 and a molecular weight of 680.52 g/mol. Its IUPAC name is [(1S,3R,4R,5R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-1-(4-chlorophenyl)-5-hydroxypentyl] 4-phenylbenzoate.

Molecular Properties

• Compound Name: [(1S,3R,4R,5R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-1-(4-chlorophenyl)-5-hydroxypentyl] 4-phenylbenzoate
• PubChem CID: 167166530
• Molecular Formula: C34H28Cl2FN3O7
• Molecular Weight: 680.52 g/mol
• Exact Mass: 679.13
• IUPAC Name: [(1S,3R,4R,5R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-1-(4-chlorophenyl)-5-hydroxypentyl] 4-phenylbenzoate
• SMILES: CC(=O)O[C@@H]([C@@H](O)n1cc(F)c2c(Cl)ncnc21)[C@@H](C[C@H](OC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1)OC(C)=O
• InChI: InChI=1S/C34H28Cl2FN3O7/c1-19(41)45-28(30(46-20(2)42)33(43)40-17-26(37)29-31(36)38-18-39-32(29)40)16-27(23-12-14-25(35)15-13-23)47-34(44)24-10-8-22(9-11-24)21-6-4-3-5-7-21/h3-15,17-18,27-28,30,33,43H,16H2,1-2H3/t27-,28+,30+,33+/m0/s1
• InChIKey: MSHMEAVQHIWGOT-HPLSSJBTSA-N
• XLogP: 6.89
• TPSA: 129.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.52
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
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 [(1S,3R,4R,5R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-1-(4-chlorophenyl)-5-hydroxypentyl] 4-phenylbenzoate?

The IUPAC name of [(1S,3R,4R,5R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-1-(4-chlorophenyl)-5-hydroxypentyl] 4-phenylbenzoate (CID 167166530) is [(1S,3R,4R,5R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-1-(4-chlorophenyl)-5-hydroxypentyl] 4-phenylbenzoate.

What is the SMILES notation for [(1S,3R,4R,5R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-1-(4-chlorophenyl)-5-hydroxypentyl] 4-phenylbenzoate?

The canonical SMILES for [(1S,3R,4R,5R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-1-(4-chlorophenyl)-5-hydroxypentyl] 4-phenylbenzoate is CC(=O)O[C@@H]([C@@H](O)n1cc(F)c2c(Cl)ncnc21)[C@@H](C[C@H](OC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1)OC(C)=O.

What is the InChIKey of [(1S,3R,4R,5R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-1-(4-chlorophenyl)-5-hydroxypentyl] 4-phenylbenzoate?

The InChIKey is MSHMEAVQHIWGOT-HPLSSJBTSA-N. The full InChI is InChI=1S/C34H28Cl2FN3O7/c1-19(41)45-28(30(46-20(2)42)33(43)40-17-26(37)29-31(36)38-18-39-32(29)40)16-27(23-12-14-25(35)15-13-23)47-34(44)24-10-8-22(9-11-24)21-6-4-3-5-7-21/h3-15,17-18,27-28,30,33,43H,16H2,1-2H3/t27-,28+,30+,33+/m0/s1.

What are the key properties of [(1S,3R,4R,5R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-1-(4-chlorophenyl)-5-hydroxypentyl] 4-phenylbenzoate?

[(1S,3R,4R,5R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-1-(4-chlorophenyl)-5-hydroxypentyl] 4-phenylbenzoate has a molecular weight of 680.52 g/mol, XLogP of 6.89, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,4R,5R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-1-(4-chlorophenyl)-5-hydroxypentyl] 4-phenylbenzoate is sourced from PubChem (CID 167166530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).