(E)-3-[1-[(2R,4R,5R)-4-[[(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-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-heptylprop-2-enamide

C40H55N4O6PSi — CID 162218255

About (E)-3-[1-[(2R,4R,5R)-4-[[(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-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-heptylprop-2-enamide

(E)-3-[1-[(2R,4R,5R)-4-[[(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-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-heptylprop-2-enamide (PubChem CID 162218255) has the molecular formula C40H55N4O6PSi and a molecular weight of 746.96 g/mol. Its IUPAC name is (E)-3-[1-[(2R,4R,5R)-4-[[(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-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-heptylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[1-[(2R,4R,5R)-4-[[(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-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-heptylprop-2-enamide
• PubChem CID: 162218255
• Molecular Formula: C40H55N4O6PSi
• Molecular Weight: 746.96 g/mol
• Exact Mass: 746.36
• IUPAC Name: (E)-3-[1-[(2R,4R,5R)-4-[[(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-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-heptylprop-2-enamide
• SMILES: CCCCCCCNC(=O)/C=C/c1cn([C@H]2C[C@@H](OP3O[C@H](C[Si](C)(c4ccccc4)c4ccccc4)[C@@H]4CCCN43)[C@@H](C(C)C)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C40H55N4O6PSi/c1-5-6-7-8-15-24-41-36(45)23-22-30-27-43(40(47)42-39(30)46)37-26-34(38(48-37)29(2)3)49-51-44-25-16-21-33(44)35(50-51)28-52(4,31-17-11-9-12-18-31)32-19-13-10-14-20-32/h9-14,17-20,22-23,27,29,33-35,37-38H,5-8,15-16,21,24-26,28H2,1-4H3,(H,41,45)(H,42,46,47)/b23-22+/t33-,34+,35+,37+,38+,51?/m0/s1
• InChIKey: ITJADUUFSAARTK-WKCCPXRCSA-N
• XLogP: 5.95
• TPSA: 114.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.96
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2R,4R,5R)-4-[[(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-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-heptylprop-2-enamide?

The IUPAC name of (E)-3-[1-[(2R,4R,5R)-4-[[(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-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-heptylprop-2-enamide (CID 162218255) is (E)-3-[1-[(2R,4R,5R)-4-[[(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-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-heptylprop-2-enamide.

What is the SMILES notation for (E)-3-[1-[(2R,4R,5R)-4-[[(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-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-heptylprop-2-enamide?

The canonical SMILES for (E)-3-[1-[(2R,4R,5R)-4-[[(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-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-heptylprop-2-enamide is CCCCCCCNC(=O)/C=C/c1cn([C@H]2C[C@@H](OP3O[C@H](C[Si](C)(c4ccccc4)c4ccccc4)[C@@H]4CCCN43)[C@@H](C(C)C)O2)c(=O)[nH]c1=O.

What is the InChIKey of (E)-3-[1-[(2R,4R,5R)-4-[[(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-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-heptylprop-2-enamide?

The InChIKey is ITJADUUFSAARTK-WKCCPXRCSA-N. The full InChI is InChI=1S/C40H55N4O6PSi/c1-5-6-7-8-15-24-41-36(45)23-22-30-27-43(40(47)42-39(30)46)37-26-34(38(48-37)29(2)3)49-51-44-25-16-21-33(44)35(50-51)28-52(4,31-17-11-9-12-18-31)32-19-13-10-14-20-32/h9-14,17-20,22-23,27,29,33-35,37-38H,5-8,15-16,21,24-26,28H2,1-4H3,(H,41,45)(H,42,46,47)/b23-22+/t33-,34+,35+,37+,38+,51?/m0/s1.

What are the key properties of (E)-3-[1-[(2R,4R,5R)-4-[[(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-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-heptylprop-2-enamide?

(E)-3-[1-[(2R,4R,5R)-4-[[(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-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-heptylprop-2-enamide has a molecular weight of 746.96 g/mol, XLogP of 5.95, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[(2R,4R,5R)-4-[[(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-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-heptylprop-2-enamide is sourced from PubChem (CID 162218255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).