[3,4-dibenzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate

C32H23ClIN3O7 — CID 58935286

About [3,4-dibenzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate

[3,4-dibenzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate (PubChem CID 58935286) has the molecular formula C32H23ClIN3O7 and a molecular weight of 723.91 g/mol. Its IUPAC name is [3,4-dibenzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [3,4-dibenzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 58935286
• Molecular Formula: C32H23ClIN3O7
• Molecular Weight: 723.91 g/mol
• Exact Mass: 723.03
• IUPAC Name: [3,4-dibenzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate
• SMILES: O=C(OCC1OC(n2cc(I)c3c(Cl)ncnc32)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H23ClIN3O7/c33-27-24-22(34)16-37(28(24)36-18-35-27)29-26(44-32(40)21-14-8-3-9-15-21)25(43-31(39)20-12-6-2-7-13-20)23(42-29)17-41-30(38)19-10-4-1-5-11-19/h1-16,18,23,25-26,29H,17H2
• InChIKey: WHVWNDLPQYBIGY-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 118.84 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.91
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4-dibenzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [3,4-dibenzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate (CID 58935286) is [3,4-dibenzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [3,4-dibenzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate?

The canonical SMILES for [3,4-dibenzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate is O=C(OCC1OC(n2cc(I)c3c(Cl)ncnc32)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [3,4-dibenzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate?

The InChIKey is WHVWNDLPQYBIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClIN3O7/c33-27-24-22(34)16-37(28(24)36-18-35-27)29-26(44-32(40)21-14-8-3-9-15-21)25(43-31(39)20-12-6-2-7-13-20)23(42-29)17-41-30(38)19-10-4-1-5-11-19/h1-16,18,23,25-26,29H,17H2.

What are the key properties of [3,4-dibenzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate?

[3,4-dibenzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 723.91 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dibenzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 58935286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).