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

C23H24F3N7O7 — CID 118653409

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

N-[9-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 118653409) has the molecular formula C23H24F3N7O7 and a molecular weight of 567.48 g/mol. Its IUPAC name is N-[9-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 118653409
• Molecular Formula: C23H24F3N7O7
• Molecular Weight: 567.48 g/mol
• Exact Mass: 567.17
• IUPAC Name: N-[9-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide
• SMILES: O=C(CO[C@H]1C(O)[C@@H](CO)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21)NCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C23H24F3N7O7/c24-23(25,26)22(38)28-7-6-27-14(35)9-39-17-16(36)13(8-34)40-21(17)33-11-31-15-18(29-10-30-19(15)33)32-20(37)12-4-2-1-3-5-12/h1-5,10-11,13,16-17,21,34,36H,6-9H2,(H,27,35)(H,28,38)(H,29,30,32,37)/t13-,16?,17+,21-/m1/s1
• InChIKey: FQWWEYYWAOCWMV-MYKSREJTSA-N
• XLogP: -0.49
• TPSA: 189.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.48
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[9-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide (CID 118653409) is N-[9-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide.

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

The canonical SMILES for N-[9-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide is O=C(CO[C@H]1C(O)[C@@H](CO)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21)NCCNC(=O)C(F)(F)F.

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

The InChIKey is FQWWEYYWAOCWMV-MYKSREJTSA-N. The full InChI is InChI=1S/C23H24F3N7O7/c24-23(25,26)22(38)28-7-6-27-14(35)9-39-17-16(36)13(8-34)40-21(17)33-11-31-15-18(29-10-30-19(15)33)32-20(37)12-4-2-1-3-5-12/h1-5,10-11,13,16-17,21,34,36H,6-9H2,(H,27,35)(H,28,38)(H,29,30,32,37)/t13-,16?,17+,21-/m1/s1.

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

N-[9-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 567.48 g/mol, XLogP of -0.49, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 118653409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).