4-[[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methoxy]benzaldehyde

C22H26N6O5 — CID 87829845

About 4-[[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methoxy]benzaldehyde

4-[[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methoxy]benzaldehyde (PubChem CID 87829845) has the molecular formula C22H26N6O5 and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-[[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methoxy]benzaldehyde.

Molecular Properties

• Compound Name: 4-[[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methoxy]benzaldehyde
• PubChem CID: 87829845
• Molecular Formula: C22H26N6O5
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.20
• IUPAC Name: 4-[[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methoxy]benzaldehyde
• SMILES: O=Cc1ccc(OCN2CCC(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)C[C@H]3O)C2)cc1
• InChI: InChI=1S/C22H26N6O5/c29-9-14-1-3-16(4-2-14)32-13-27-6-5-15(8-27)26-20-19-21(24-11-23-20)28(12-25-19)22-18(31)7-17(10-30)33-22/h1-4,9,11-12,15,17-18,22,30-31H,5-8,10,13H2,(H,23,24,26)/t15?,17-,18+,22+/m0/s1
• InChIKey: DVFFKVNPQMFQKQ-ZPKWLEPSSA-N
• XLogP: 0.80
• TPSA: 134.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methoxy]benzaldehyde?

The IUPAC name of 4-[[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methoxy]benzaldehyde (CID 87829845) is 4-[[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methoxy]benzaldehyde.

What is the SMILES notation for 4-[[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methoxy]benzaldehyde?

The canonical SMILES for 4-[[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methoxy]benzaldehyde is O=Cc1ccc(OCN2CCC(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)C[C@H]3O)C2)cc1.

What is the InChIKey of 4-[[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methoxy]benzaldehyde?

The InChIKey is DVFFKVNPQMFQKQ-ZPKWLEPSSA-N. The full InChI is InChI=1S/C22H26N6O5/c29-9-14-1-3-16(4-2-14)32-13-27-6-5-15(8-27)26-20-19-21(24-11-23-20)28(12-25-19)22-18(31)7-17(10-30)33-22/h1-4,9,11-12,15,17-18,22,30-31H,5-8,10,13H2,(H,23,24,26)/t15?,17-,18+,22+/m0/s1.

What are the key properties of 4-[[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methoxy]benzaldehyde?

4-[[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methoxy]benzaldehyde has a molecular weight of 454.49 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methoxy]benzaldehyde is sourced from PubChem (CID 87829845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).