N-[9-[(2R,3S,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-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide;N-[9-[(2R,3S,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-ethyl-3-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide

C84H96N14O14P2Si2 — CID 165007741

About N-[9-[(2R,3S,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-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide;N-[9-[(2R,3S,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-ethyl-3-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide

N-[9-[(2R,3S,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-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide;N-[9-[(2R,3S,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-ethyl-3-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide (PubChem CID 165007741) has the molecular formula C84H96N14O14P2Si2 and a molecular weight of 1643.90 g/mol. Its IUPAC name is N-[9-[(2R,3S,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-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide;N-[9-[(2R,3S,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-ethyl-3-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3S,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-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide;N-[9-[(2R,3S,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-ethyl-3-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide
• PubChem CID: 165007741
• Molecular Formula: C84H96N14O14P2Si2
• Molecular Weight: 1643.90 g/mol
• Exact Mass: 1642.62
• IUPAC Name: N-[9-[(2R,3S,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-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide;N-[9-[(2R,3S,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-ethyl-3-methoxyoxolan-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@@H](OC)C1O[P@@]1O[C@@H](C[Si](C)(c2ccccc2)c2ccccc2)[C@H]2CCCN21.CC[C@H]1O[C@@H](n2cnc3c(OCCC#N)nc(NC(=O)COc4ccccc4)nc32)[C@@H](OC)C1O[P@]1O[C@H](C[Si](C)(c2ccccc2)c2ccccc2)[C@@H]2CCCN21
• InChI: InChI=1S/2C42H48N7O7PSi/c2*1-4-33-37(56-57-49-24-14-22-32(49)34(55-57)27-58(3,30-18-10-6-11-19-30)31-20-12-7-13-21-31)38(51-2)41(54-33)48-28-44-36-39(48)46-42(47-40(36)52-25-15-23-43)45-35(50)26-53-29-16-8-5-9-17-29/h2*5-13,16-21,28,32-34,37-38,41H,4,14-15,22,24-27H2,1-3H3,(H,45,46,47,50)/t32-,33+,34+,37?,38-,41+,57-;32-,33-,34+,37?,38+,41-,57-/m01/s1
• InChIKey: JFPBEGVRQBBIBM-OCVGPWPTSA-N
• XLogP: 11.65
• TPSA: 310.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1643.90
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

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,3S,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-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide;N-[9-[(2R,3S,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-ethyl-3-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide?

The IUPAC name of N-[9-[(2R,3S,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-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide;N-[9-[(2R,3S,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-ethyl-3-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide (CID 165007741) is N-[9-[(2R,3S,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-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide;N-[9-[(2R,3S,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-ethyl-3-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide.

What is the SMILES notation for N-[9-[(2R,3S,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-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide;N-[9-[(2R,3S,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-ethyl-3-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide?

The canonical SMILES for N-[9-[(2R,3S,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-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide;N-[9-[(2R,3S,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-ethyl-3-methoxyoxolan-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@@H](OC)C1O[P@@]1O[C@@H](C[Si](C)(c2ccccc2)c2ccccc2)[C@H]2CCCN21.CC[C@H]1O[C@@H](n2cnc3c(OCCC#N)nc(NC(=O)COc4ccccc4)nc32)[C@@H](OC)C1O[P@]1O[C@H](C[Si](C)(c2ccccc2)c2ccccc2)[C@@H]2CCCN21.

What is the InChIKey of N-[9-[(2R,3S,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-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide;N-[9-[(2R,3S,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-ethyl-3-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide?

The InChIKey is JFPBEGVRQBBIBM-OCVGPWPTSA-N. The full InChI is InChI=1S/2C42H48N7O7PSi/c2*1-4-33-37(56-57-49-24-14-22-32(49)34(55-57)27-58(3,30-18-10-6-11-19-30)31-20-12-7-13-21-31)38(51-2)41(54-33)48-28-44-36-39(48)46-42(47-40(36)52-25-15-23-43)45-35(50)26-53-29-16-8-5-9-17-29/h2*5-13,16-21,28,32-34,37-38,41H,4,14-15,22,24-27H2,1-3H3,(H,45,46,47,50)/t32-,33+,34+,37?,38-,41+,57-;32-,33-,34+,37?,38+,41-,57-/m01/s1.

What are the key properties of N-[9-[(2R,3S,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-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide;N-[9-[(2R,3S,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-ethyl-3-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide?

N-[9-[(2R,3S,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-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide;N-[9-[(2R,3S,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-ethyl-3-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide has a molecular weight of 1643.90 g/mol, XLogP of 11.65, 32 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3S,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-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide;N-[9-[(2R,3S,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-ethyl-3-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 165007741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).