N-[9-[(3R,4R)-4-hydroxy-5-(hydroxymethyl)-3-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxymethoxy]oxolan-2-yl]purin-6-yl]benzamide

C24H27F3N6O8 — CID 146322699

About N-[9-[(3R,4R)-4-hydroxy-5-(hydroxymethyl)-3-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxymethoxy]oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(3R,4R)-4-hydroxy-5-(hydroxymethyl)-3-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxymethoxy]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 146322699) has the molecular formula C24H27F3N6O8 and a molecular weight of 584.51 g/mol. Its IUPAC name is N-[9-[(3R,4R)-4-hydroxy-5-(hydroxymethyl)-3-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxymethoxy]oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(3R,4R)-4-hydroxy-5-(hydroxymethyl)-3-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxymethoxy]oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 146322699
• Molecular Formula: C24H27F3N6O8
• Molecular Weight: 584.51 g/mol
• Exact Mass: 584.18
• IUPAC Name: N-[9-[(3R,4R)-4-hydroxy-5-(hydroxymethyl)-3-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxymethoxy]oxolan-2-yl]purin-6-yl]benzamide
• SMILES: O=C(Nc1ncnc2c1ncn2C1OC(CO)[C@@H](O)[C@H]1OCOCCOCCNC(=O)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C24H27F3N6O8/c25-24(26,27)23(37)28-6-7-38-8-9-39-13-40-18-17(35)15(10-34)41-22(18)33-12-31-16-19(29-11-30-20(16)33)32-21(36)14-4-2-1-3-5-14/h1-5,11-12,15,17-18,22,34-35H,6-10,13H2,(H,28,37)(H,29,30,32,36)/t15?,17-,18-,22?/m1/s1
• InChIKey: DUXWUNASAPHEKR-WDJLUERYSA-N
• XLogP: 0.38
• TPSA: 179.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.51
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(3R,4R)-4-hydroxy-5-(hydroxymethyl)-3-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxymethoxy]oxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(3R,4R)-4-hydroxy-5-(hydroxymethyl)-3-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxymethoxy]oxolan-2-yl]purin-6-yl]benzamide (CID 146322699) is N-[9-[(3R,4R)-4-hydroxy-5-(hydroxymethyl)-3-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxymethoxy]oxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(3R,4R)-4-hydroxy-5-(hydroxymethyl)-3-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxymethoxy]oxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(3R,4R)-4-hydroxy-5-(hydroxymethyl)-3-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxymethoxy]oxolan-2-yl]purin-6-yl]benzamide is O=C(Nc1ncnc2c1ncn2C1OC(CO)[C@@H](O)[C@H]1OCOCCOCCNC(=O)C(F)(F)F)c1ccccc1.

What is the InChIKey of N-[9-[(3R,4R)-4-hydroxy-5-(hydroxymethyl)-3-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxymethoxy]oxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is DUXWUNASAPHEKR-WDJLUERYSA-N. The full InChI is InChI=1S/C24H27F3N6O8/c25-24(26,27)23(37)28-6-7-38-8-9-39-13-40-18-17(35)15(10-34)41-22(18)33-12-31-16-19(29-11-30-20(16)33)32-21(36)14-4-2-1-3-5-14/h1-5,11-12,15,17-18,22,34-35H,6-10,13H2,(H,28,37)(H,29,30,32,36)/t15?,17-,18-,22?/m1/s1.

What are the key properties of N-[9-[(3R,4R)-4-hydroxy-5-(hydroxymethyl)-3-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxymethoxy]oxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(3R,4R)-4-hydroxy-5-(hydroxymethyl)-3-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxymethoxy]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 584.51 g/mol, XLogP of 0.38, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(3R,4R)-4-hydroxy-5-(hydroxymethyl)-3-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxymethoxy]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 146322699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).