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

C32H24ClN3O7 — CID 126657768

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

[(2R,5R)-3,4-dibenzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate (PubChem CID 126657768) has the molecular formula C32H24ClN3O7 and a molecular weight of 598.01 g/mol. Its IUPAC name is [(2R,5R)-3,4-dibenzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,5R)-3,4-dibenzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 126657768
• Molecular Formula: C32H24ClN3O7
• Molecular Weight: 598.01 g/mol
• Exact Mass: 597.13
• IUPAC Name: [(2R,5R)-3,4-dibenzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H24ClN3O7/c33-27-23-16-17-36(28(23)35-19-34-27)29-26(43-32(39)22-14-8-3-9-15-22)25(42-31(38)21-12-6-2-7-13-21)24(41-29)18-40-30(37)20-10-4-1-5-11-20/h1-17,19,24-26,29H,18H2/t24-,25?,26?,29-/m1/s1
• InChIKey: NLEQKXIHBDPVJP-AAEJECDNSA-N
• XLogP: 5.29
• TPSA: 118.84 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.01
LogP ≤ 5	5.29
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 [(2R,5R)-3,4-dibenzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,5R)-3,4-dibenzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate (CID 126657768) is [(2R,5R)-3,4-dibenzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,5R)-3,4-dibenzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.

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

The InChIKey is NLEQKXIHBDPVJP-AAEJECDNSA-N. The full InChI is InChI=1S/C32H24ClN3O7/c33-27-23-16-17-36(28(23)35-19-34-27)29-26(43-32(39)22-14-8-3-9-15-22)25(42-31(38)21-12-6-2-7-13-21)24(41-29)18-40-30(37)20-10-4-1-5-11-20/h1-17,19,24-26,29H,18H2/t24-,25?,26?,29-/m1/s1.

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

[(2R,5R)-3,4-dibenzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 598.01 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-3,4-dibenzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 126657768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).