1-[(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]-2-methylidenepyrimidin-4-one

C31H40N3O5PSi — CID 157083027

About 1-[(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]-2-methylidenepyrimidin-4-one

1-[(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]-2-methylidenepyrimidin-4-one (PubChem CID 157083027) has the molecular formula C31H40N3O5PSi and a molecular weight of 593.74 g/mol. Its IUPAC name is 1-[(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]-2-methylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[(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]-2-methylidenepyrimidin-4-one
• PubChem CID: 157083027
• Molecular Formula: C31H40N3O5PSi
• Molecular Weight: 593.74 g/mol
• Exact Mass: 593.25
• IUPAC Name: 1-[(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]-2-methylidenepyrimidin-4-one
• SMILES: C=C1NC(=O)C=CN1[C@@H]1O[C@H](CC)C(O[P@]2O[C@H](C[Si](C)(c3ccccc3)c3ccccc3)[C@@H]3CCCN32)[C@@H]1OC
• InChI: InChI=1S/C31H40N3O5PSi/c1-5-26-29(30(36-3)31(37-26)33-20-18-28(35)32-22(33)2)39-40-34-19-12-17-25(34)27(38-40)21-41(4,23-13-8-6-9-14-23)24-15-10-7-11-16-24/h6-11,13-16,18,20,25-27,29-31H,2,5,12,17,19,21H2,1,3-4H3,(H,32,35)/t25-,26+,27+,29?,30-,31+,40-/m0/s1
• InChIKey: ADTQPDXEFSCVKW-RENKFVMNSA-N
• XLogP: 3.92
• TPSA: 72.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.74
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 1-[(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]-2-methylidenepyrimidin-4-one?

The IUPAC name of 1-[(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]-2-methylidenepyrimidin-4-one (CID 157083027) is 1-[(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]-2-methylidenepyrimidin-4-one.

What is the SMILES notation for 1-[(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]-2-methylidenepyrimidin-4-one?

The canonical SMILES for 1-[(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]-2-methylidenepyrimidin-4-one is C=C1NC(=O)C=CN1[C@@H]1O[C@H](CC)C(O[P@]2O[C@H](C[Si](C)(c3ccccc3)c3ccccc3)[C@@H]3CCCN32)[C@@H]1OC.

What is the InChIKey of 1-[(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]-2-methylidenepyrimidin-4-one?

The InChIKey is ADTQPDXEFSCVKW-RENKFVMNSA-N. The full InChI is InChI=1S/C31H40N3O5PSi/c1-5-26-29(30(36-3)31(37-26)33-20-18-28(35)32-22(33)2)39-40-34-19-12-17-25(34)27(38-40)21-41(4,23-13-8-6-9-14-23)24-15-10-7-11-16-24/h6-11,13-16,18,20,25-27,29-31H,2,5,12,17,19,21H2,1,3-4H3,(H,32,35)/t25-,26+,27+,29?,30-,31+,40-/m0/s1.

What are the key properties of 1-[(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]-2-methylidenepyrimidin-4-one?

1-[(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]-2-methylidenepyrimidin-4-one has a molecular weight of 593.74 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(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]-2-methylidenepyrimidin-4-one is sourced from PubChem (CID 157083027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).