N-[9-[(2R,3R,4R,5R)-4-[[(1R,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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide

C61H61FN7O9PSi — CID 73330841

About N-[9-[(2R,3R,4R,5R)-4-[[(1R,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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide

N-[9-[(2R,3R,4R,5R)-4-[[(1R,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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide (PubChem CID 73330841) has the molecular formula C61H61FN7O9PSi and a molecular weight of 1114.26 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-4-[[(1R,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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-4-[[(1R,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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide
• PubChem CID: 73330841
• Molecular Formula: C61H61FN7O9PSi
• Molecular Weight: 1114.26 g/mol
• Exact Mass: 1113.40
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-4-[[(1R,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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(OCCC#N)nc(NC(=O)COc5ccccc5)nc43)[C@H](F)[C@@H]2O[P@]2O[C@H](C[Si](C)(c3ccccc3)c3ccccc3)[C@@H]3CCCN32)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C61H61FN7O9PSi/c1-71-45-31-27-43(28-32-45)61(42-18-8-4-9-19-42,44-29-33-46(72-2)34-30-44)75-38-51-56(78-79-69-36-16-26-50(69)52(77-79)40-80(3,48-22-12-6-13-23-48)49-24-14-7-15-25-49)54(62)59(76-51)68-41-64-55-57(68)66-60(67-58(55)73-37-17-35-63)65-53(70)39-74-47-20-10-5-11-21-47/h4-15,18-25,27-34,41,50-52,54,56,59H,16-17,26,36-40H2,1-3H3,(H,65,66,67,70)/t50-,51+,52+,54+,56+,59+,79-/m0/s1
• InChIKey: LXGABTGXVMNDHC-FBCDZMTBSA-N
• XLogP: 9.77
• TPSA: 173.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.26
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-4-[[(1R,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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-4-[[(1R,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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide (CID 73330841) is N-[9-[(2R,3R,4R,5R)-4-[[(1R,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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-4-[[(1R,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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-4-[[(1R,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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(OCCC#N)nc(NC(=O)COc5ccccc5)nc43)[C@H](F)[C@@H]2O[P@]2O[C@H](C[Si](C)(c3ccccc3)c3ccccc3)[C@@H]3CCCN32)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-4-[[(1R,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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide?

The InChIKey is LXGABTGXVMNDHC-FBCDZMTBSA-N. The full InChI is InChI=1S/C61H61FN7O9PSi/c1-71-45-31-27-43(28-32-45)61(42-18-8-4-9-19-42,44-29-33-46(72-2)34-30-44)75-38-51-56(78-79-69-36-16-26-50(69)52(77-79)40-80(3,48-22-12-6-13-23-48)49-24-14-7-15-25-49)54(62)59(76-51)68-41-64-55-57(68)66-60(67-58(55)73-37-17-35-63)65-53(70)39-74-47-20-10-5-11-21-47/h4-15,18-25,27-34,41,50-52,54,56,59H,16-17,26,36-40H2,1-3H3,(H,65,66,67,70)/t50-,51+,52+,54+,56+,59+,79-/m0/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-4-[[(1R,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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide?

N-[9-[(2R,3R,4R,5R)-4-[[(1R,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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide has a molecular weight of 1114.26 g/mol, XLogP of 9.77, 22 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-4-[[(1R,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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 73330841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).