[(2R,3R,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] 4-nitrobenzoate

C26H23N5O6 — CID 163646996

About [(2R,3R,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] 4-nitrobenzoate

[(2R,3R,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] 4-nitrobenzoate (PubChem CID 163646996) has the molecular formula C26H23N5O6 and a molecular weight of 501.50 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] 4-nitrobenzoate
• PubChem CID: 163646996
• Molecular Formula: C26H23N5O6
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.16
• IUPAC Name: [(2R,3R,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] 4-nitrobenzoate
• SMILES: CC[C@H]1O[C@@H](n2ccc3c(NC(=O)c4ccccc4)ncnc32)C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H23N5O6/c1-2-20-21(37-26(33)17-8-10-18(11-9-17)31(34)35)14-22(36-20)30-13-12-19-23(27-15-28-24(19)30)29-25(32)16-6-4-3-5-7-16/h3-13,15,20-22H,2,14H2,1H3,(H,27,28,29,32)/t20-,21-,22-/m1/s1
• InChIKey: BEGVCNBDBKJMPK-YPAWHYETSA-N
• XLogP: 4.51
• TPSA: 138.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] 4-nitrobenzoate?

The IUPAC name of [(2R,3R,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] 4-nitrobenzoate (CID 163646996) is [(2R,3R,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] 4-nitrobenzoate.

What is the SMILES notation for [(2R,3R,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] 4-nitrobenzoate?

The canonical SMILES for [(2R,3R,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] 4-nitrobenzoate is CC[C@H]1O[C@@H](n2ccc3c(NC(=O)c4ccccc4)ncnc32)C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [(2R,3R,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] 4-nitrobenzoate?

The InChIKey is BEGVCNBDBKJMPK-YPAWHYETSA-N. The full InChI is InChI=1S/C26H23N5O6/c1-2-20-21(37-26(33)17-8-10-18(11-9-17)31(34)35)14-22(36-20)30-13-12-19-23(27-15-28-24(19)30)29-25(32)16-6-4-3-5-7-16/h3-13,15,20-22H,2,14H2,1H3,(H,27,28,29,32)/t20-,21-,22-/m1/s1.

What are the key properties of [(2R,3R,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] 4-nitrobenzoate?

[(2R,3R,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] 4-nitrobenzoate has a molecular weight of 501.50 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 163646996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).