N-[1-[(1S,3R,4S)-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]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide

C35H45N4O6PSi — CID 147994075

About N-[1-[(1S,3R,4S)-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]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide

N-[1-[(1S,3R,4S)-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]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide (PubChem CID 147994075) has the molecular formula C35H45N4O6PSi and a molecular weight of 676.83 g/mol. Its IUPAC name is N-[1-[(1S,3R,4S)-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]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[1-[(1S,3R,4S)-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]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide
• PubChem CID: 147994075
• Molecular Formula: C35H45N4O6PSi
• Molecular Weight: 676.83 g/mol
• Exact Mass: 676.28
• IUPAC Name: N-[1-[(1S,3R,4S)-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]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide
• SMILES: CC[C@]12CO[C@@H](C1O[P@@]1O[C@@H](C[Si](C)(c3ccccc3)c3ccccc3)[C@H]3CCCN31)[C@H](n1cc(C)c(NC(=O)C(C)C)nc1=O)O2
• InChI: InChI=1S/C35H45N4O6PSi/c1-6-35-22-42-29(33(43-35)38-20-24(4)31(37-34(38)41)36-32(40)23(2)3)30(35)45-46-39-19-13-18-27(39)28(44-46)21-47(5,25-14-9-7-10-15-25)26-16-11-8-12-17-26/h7-12,14-17,20,23,27-30,33H,6,13,18-19,21-22H2,1-5H3,(H,36,37,40,41)/t27-,28+,29+,30?,33-,35+,46-/m1/s1
• InChIKey: IVQQXUVQDYTGJG-YEQANSJESA-N
• XLogP: 4.59
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.83
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S,3R,4S)-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]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide?

The IUPAC name of N-[1-[(1S,3R,4S)-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]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide (CID 147994075) is N-[1-[(1S,3R,4S)-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]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide.

What is the SMILES notation for N-[1-[(1S,3R,4S)-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]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide?

The canonical SMILES for N-[1-[(1S,3R,4S)-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]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide is CC[C@]12CO[C@@H](C1O[P@@]1O[C@@H](C[Si](C)(c3ccccc3)c3ccccc3)[C@H]3CCCN31)[C@H](n1cc(C)c(NC(=O)C(C)C)nc1=O)O2.

What is the InChIKey of N-[1-[(1S,3R,4S)-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]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide?

The InChIKey is IVQQXUVQDYTGJG-YEQANSJESA-N. The full InChI is InChI=1S/C35H45N4O6PSi/c1-6-35-22-42-29(33(43-35)38-20-24(4)31(37-34(38)41)36-32(40)23(2)3)30(35)45-46-39-19-13-18-27(39)28(44-46)21-47(5,25-14-9-7-10-15-25)26-16-11-8-12-17-26/h7-12,14-17,20,23,27-30,33H,6,13,18-19,21-22H2,1-5H3,(H,36,37,40,41)/t27-,28+,29+,30?,33-,35+,46-/m1/s1.

What are the key properties of N-[1-[(1S,3R,4S)-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]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide?

N-[1-[(1S,3R,4S)-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]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide has a molecular weight of 676.83 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1S,3R,4S)-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]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 147994075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).