N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide

C41H45FN7O6PSi — CID 160643775

About N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide

N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide (PubChem CID 160643775) has the molecular formula C41H45FN7O6PSi and a molecular weight of 809.91 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide
• PubChem CID: 160643775
• Molecular Formula: C41H45FN7O6PSi
• Molecular Weight: 809.91 g/mol
• Exact Mass: 809.29
• IUPAC Name: N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide
• SMILES: CC[C@H]1O[C@@H](n2cnc3c(OCCC#N)nc(NC(=O)COc4ccccc4)nc32)C(F)[C@H]1O[P@@]1O[C@@H](C[Si](C)(c2ccccc2)c2ccccc2)[C@H]2CCCN21
• InChI: InChI=1S/C41H45FN7O6PSi/c1-3-32-37(55-56-49-23-13-21-31(49)33(54-56)26-57(2,29-17-9-5-10-18-29)30-19-11-6-12-20-30)35(42)40(53-32)48-27-44-36-38(48)46-41(47-39(36)51-24-14-22-43)45-34(50)25-52-28-15-7-4-8-16-28/h4-12,15-20,27,31-33,35,37,40H,3,13-14,21,23-26H2,1-2H3,(H,45,46,47,50)/t31-,32-,33+,35?,37+,40-,56-/m1/s1
• InChIKey: RJNDHVXLKNHZPR-IHMTWRHJSA-N
• XLogP: 6.15
• TPSA: 145.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.91
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide?

The IUPAC name of N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide (CID 160643775) is N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide.

What is the SMILES notation for N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide?

The canonical SMILES for N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide is CC[C@H]1O[C@@H](n2cnc3c(OCCC#N)nc(NC(=O)COc4ccccc4)nc32)C(F)[C@H]1O[P@@]1O[C@@H](C[Si](C)(c2ccccc2)c2ccccc2)[C@H]2CCCN21.

What is the InChIKey of N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide?

The InChIKey is RJNDHVXLKNHZPR-IHMTWRHJSA-N. The full InChI is InChI=1S/C41H45FN7O6PSi/c1-3-32-37(55-56-49-23-13-21-31(49)33(54-56)26-57(2,29-17-9-5-10-18-29)30-19-11-6-12-20-30)35(42)40(53-32)48-27-44-36-38(48)46-41(47-39(36)51-24-14-22-43)45-34(50)25-52-28-15-7-4-8-16-28/h4-12,15-20,27,31-33,35,37,40H,3,13-14,21,23-26H2,1-2H3,(H,45,46,47,50)/t31-,32-,33+,35?,37+,40-,56-/m1/s1.

What are the key properties of N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide?

N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide has a molecular weight of 809.91 g/mol, XLogP of 6.15, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 160643775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).