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

C41H46N7O6PSi — CID 158121400

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

N-[9-[(2R,4R,5R)-4-[[(1S,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide (PubChem CID 158121400) has the molecular formula C41H46N7O6PSi and a molecular weight of 791.92 g/mol. Its IUPAC name is N-[9-[(2R,4R,5R)-4-[[(1S,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[9-[(2R,4R,5R)-4-[[(1S,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide
• PubChem CID: 158121400
• Molecular Formula: C41H46N7O6PSi
• Molecular Weight: 791.92 g/mol
• Exact Mass: 791.30
• IUPAC Name: N-[9-[(2R,4R,5R)-4-[[(1S,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-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[C@H]1O[P@@]1O[C@H](C[Si](C)(c2ccccc2)c2ccccc2)[C@@H]2CCCN21
• InChI: InChI=1S/C41H46N7O6PSi/c1-3-33-34(53-55-48-23-13-21-32(48)35(54-55)27-56(2,30-17-9-5-10-18-30)31-19-11-6-12-20-31)25-37(52-33)47-28-43-38-39(47)45-41(46-40(38)50-24-14-22-42)44-36(49)26-51-29-15-7-4-8-16-29/h4-12,15-20,28,32-35,37H,3,13-14,21,23-27H2,1-2H3,(H,44,45,46,49)/t32-,33+,34+,35+,37+,55-/m0/s1
• InChIKey: DOPRITLRWIMYJX-YJJMXVDLSA-N
• XLogP: 6.20
• TPSA: 145.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.92
LogP ≤ 5	6.20
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,4R,5R)-4-[[(1S,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide?

The IUPAC name of N-[9-[(2R,4R,5R)-4-[[(1S,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide (CID 158121400) is N-[9-[(2R,4R,5R)-4-[[(1S,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide.

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

The canonical SMILES for N-[9-[(2R,4R,5R)-4-[[(1S,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-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[C@H]1O[P@@]1O[C@H](C[Si](C)(c2ccccc2)c2ccccc2)[C@@H]2CCCN21.

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

The InChIKey is DOPRITLRWIMYJX-YJJMXVDLSA-N. The full InChI is InChI=1S/C41H46N7O6PSi/c1-3-33-34(53-55-48-23-13-21-32(48)35(54-55)27-56(2,30-17-9-5-10-18-30)31-19-11-6-12-20-31)25-37(52-33)47-28-43-38-39(47)45-41(46-40(38)50-24-14-22-42)44-36(49)26-51-29-15-7-4-8-16-29/h4-12,15-20,28,32-35,37H,3,13-14,21,23-27H2,1-2H3,(H,44,45,46,49)/t32-,33+,34+,35+,37+,55-/m0/s1.

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

N-[9-[(2R,4R,5R)-4-[[(1S,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide has a molecular weight of 791.92 g/mol, XLogP of 6.20, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,4R,5R)-4-[[(1S,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 158121400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).