N-[9-[(1S,3R,7R)-7-[[(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]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-(2-cyanoethoxy)purin-2-yl]propanamide

C37H44N7O6PSi — CID 165034059

About N-[9-[(1S,3R,7R)-7-[[(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]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-(2-cyanoethoxy)purin-2-yl]propanamide

N-[9-[(1S,3R,7R)-7-[[(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]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-(2-cyanoethoxy)purin-2-yl]propanamide (PubChem CID 165034059) has the molecular formula C37H44N7O6PSi and a molecular weight of 741.86 g/mol. Its IUPAC name is N-[9-[(1S,3R,7R)-7-[[(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]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-(2-cyanoethoxy)purin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[9-[(1S,3R,7R)-7-[[(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]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-(2-cyanoethoxy)purin-2-yl]propanamide
• PubChem CID: 165034059
• Molecular Formula: C37H44N7O6PSi
• Molecular Weight: 741.86 g/mol
• Exact Mass: 741.29
• IUPAC Name: N-[9-[(1S,3R,7R)-7-[[(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]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-(2-cyanoethoxy)purin-2-yl]propanamide
• SMILES: CCC(=O)Nc1nc(OCCC#N)c2ncn([C@@H]3O[C@@]4(CC)COC3[C@H]4O[P@@]3O[C@@H](C[Si](C)(c4ccccc4)c4ccccc4)[C@H]4CCCN43)c2n1
• InChI: InChI=1S/C37H44N7O6PSi/c1-4-29(45)40-36-41-33-30(34(42-36)46-21-13-19-38)39-24-43(33)35-31-32(37(5-2,48-35)23-47-31)50-51-44-20-12-18-27(44)28(49-51)22-52(3,25-14-8-6-9-15-25)26-16-10-7-11-17-26/h6-11,14-17,24,27-28,31-32,35H,4-5,12-13,18,20-23H2,1-3H3,(H,40,41,42,45)/t27-,28+,31?,32-,35-,37+,51-/m1/s1
• InChIKey: NCMLBZFTPVFFJJ-MPNSESNUSA-N
• XLogP: 4.91
• TPSA: 145.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.86
LogP ≤ 5	4.91
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-[(1S,3R,7R)-7-[[(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]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-(2-cyanoethoxy)purin-2-yl]propanamide?

The IUPAC name of N-[9-[(1S,3R,7R)-7-[[(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]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-(2-cyanoethoxy)purin-2-yl]propanamide (CID 165034059) is N-[9-[(1S,3R,7R)-7-[[(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]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-(2-cyanoethoxy)purin-2-yl]propanamide.

What is the SMILES notation for N-[9-[(1S,3R,7R)-7-[[(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]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-(2-cyanoethoxy)purin-2-yl]propanamide?

The canonical SMILES for N-[9-[(1S,3R,7R)-7-[[(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]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-(2-cyanoethoxy)purin-2-yl]propanamide is CCC(=O)Nc1nc(OCCC#N)c2ncn([C@@H]3O[C@@]4(CC)COC3[C@H]4O[P@@]3O[C@@H](C[Si](C)(c4ccccc4)c4ccccc4)[C@H]4CCCN43)c2n1.

What is the InChIKey of N-[9-[(1S,3R,7R)-7-[[(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]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-(2-cyanoethoxy)purin-2-yl]propanamide?

The InChIKey is NCMLBZFTPVFFJJ-MPNSESNUSA-N. The full InChI is InChI=1S/C37H44N7O6PSi/c1-4-29(45)40-36-41-33-30(34(42-36)46-21-13-19-38)39-24-43(33)35-31-32(37(5-2,48-35)23-47-31)50-51-44-20-12-18-27(44)28(49-51)22-52(3,25-14-8-6-9-15-25)26-16-10-7-11-17-26/h6-11,14-17,24,27-28,31-32,35H,4-5,12-13,18,20-23H2,1-3H3,(H,40,41,42,45)/t27-,28+,31?,32-,35-,37+,51-/m1/s1.

What are the key properties of N-[9-[(1S,3R,7R)-7-[[(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]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-(2-cyanoethoxy)purin-2-yl]propanamide?

N-[9-[(1S,3R,7R)-7-[[(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]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-(2-cyanoethoxy)purin-2-yl]propanamide has a molecular weight of 741.86 g/mol, XLogP of 4.91, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1S,3R,7R)-7-[[(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]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-(2-cyanoethoxy)purin-2-yl]propanamide is sourced from PubChem (CID 165034059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).