N-[9-[5-[(E)-2-dimethoxyphosphorylethenyl]-3-fluoro-4-triethylsilyloxyoxolan-2-yl]purin-6-yl]benzamide

C26H35FN5O6PSi — CID 87509177

About N-[9-[5-[(E)-2-dimethoxyphosphorylethenyl]-3-fluoro-4-triethylsilyloxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[5-[(E)-2-dimethoxyphosphorylethenyl]-3-fluoro-4-triethylsilyloxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 87509177) has the molecular formula C26H35FN5O6PSi and a molecular weight of 591.65 g/mol. Its IUPAC name is N-[9-[5-[(E)-2-dimethoxyphosphorylethenyl]-3-fluoro-4-triethylsilyloxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[5-[(E)-2-dimethoxyphosphorylethenyl]-3-fluoro-4-triethylsilyloxyoxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 87509177
• Molecular Formula: C26H35FN5O6PSi
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.21
• IUPAC Name: N-[9-[5-[(E)-2-dimethoxyphosphorylethenyl]-3-fluoro-4-triethylsilyloxyoxolan-2-yl]purin-6-yl]benzamide
• SMILES: CC[Si](CC)(CC)OC1C(/C=C/P(=O)(OC)OC)OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C1F
• InChI: InChI=1S/C26H35FN5O6PSi/c1-6-40(7-2,8-3)38-22-19(14-15-39(34,35-4)36-5)37-26(20(22)27)32-17-30-21-23(28-16-29-24(21)32)31-25(33)18-12-10-9-11-13-18/h9-17,19-20,22,26H,6-8H2,1-5H3,(H,28,29,31,33)/b15-14+
• InChIKey: AEYPMJSZPWSXLH-CCEZHUSRSA-N
• XLogP: 5.70
• TPSA: 126.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[5-[(E)-2-dimethoxyphosphorylethenyl]-3-fluoro-4-triethylsilyloxyoxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[5-[(E)-2-dimethoxyphosphorylethenyl]-3-fluoro-4-triethylsilyloxyoxolan-2-yl]purin-6-yl]benzamide (CID 87509177) is N-[9-[5-[(E)-2-dimethoxyphosphorylethenyl]-3-fluoro-4-triethylsilyloxyoxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[5-[(E)-2-dimethoxyphosphorylethenyl]-3-fluoro-4-triethylsilyloxyoxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[5-[(E)-2-dimethoxyphosphorylethenyl]-3-fluoro-4-triethylsilyloxyoxolan-2-yl]purin-6-yl]benzamide is CC[Si](CC)(CC)OC1C(/C=C/P(=O)(OC)OC)OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C1F.

What is the InChIKey of N-[9-[5-[(E)-2-dimethoxyphosphorylethenyl]-3-fluoro-4-triethylsilyloxyoxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is AEYPMJSZPWSXLH-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H35FN5O6PSi/c1-6-40(7-2,8-3)38-22-19(14-15-39(34,35-4)36-5)37-26(20(22)27)32-17-30-21-23(28-16-29-24(21)32)31-25(33)18-12-10-9-11-13-18/h9-17,19-20,22,26H,6-8H2,1-5H3,(H,28,29,31,33)/b15-14+.

What are the key properties of N-[9-[5-[(E)-2-dimethoxyphosphorylethenyl]-3-fluoro-4-triethylsilyloxyoxolan-2-yl]purin-6-yl]benzamide?

N-[9-[5-[(E)-2-dimethoxyphosphorylethenyl]-3-fluoro-4-triethylsilyloxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 591.65 g/mol, XLogP of 5.70, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[5-[(E)-2-dimethoxyphosphorylethenyl]-3-fluoro-4-triethylsilyloxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 87509177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).