N-[9-[(6aR,8R,9R,9aR)-9-[1-(2-cyanoethoxy)ethoxy]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-oxo-1H-purin-2-yl]-2,2,2-trichloroacetamide

C29H45Cl3N6O8Si2 — CID 136898657

About N-[9-[(6aR,8R,9R,9aR)-9-[1-(2-cyanoethoxy)ethoxy]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-oxo-1H-purin-2-yl]-2,2,2-trichloroacetamide

N-[9-[(6aR,8R,9R,9aR)-9-[1-(2-cyanoethoxy)ethoxy]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-oxo-1H-purin-2-yl]-2,2,2-trichloroacetamide (PubChem CID 136898657) has the molecular formula C29H45Cl3N6O8Si2 and a molecular weight of 768.24 g/mol. Its IUPAC name is N-[9-[(6aR,8R,9R,9aR)-9-[1-(2-cyanoethoxy)ethoxy]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-oxo-1H-purin-2-yl]-2,2,2-trichloroacetamide.

Molecular Properties

• Compound Name: N-[9-[(6aR,8R,9R,9aR)-9-[1-(2-cyanoethoxy)ethoxy]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-oxo-1H-purin-2-yl]-2,2,2-trichloroacetamide
• PubChem CID: 136898657
• Molecular Formula: C29H45Cl3N6O8Si2
• Molecular Weight: 768.24 g/mol
• Exact Mass: 766.19
• IUPAC Name: N-[9-[(6aR,8R,9R,9aR)-9-[1-(2-cyanoethoxy)ethoxy]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-oxo-1H-purin-2-yl]-2,2,2-trichloroacetamide
• SMILES: CC(OCCC#N)O[C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(Cl)(Cl)Cl)nc21
• InChI: InChI=1S/C29H45Cl3N6O8Si2/c1-15(2)47(16(3)4)42-13-20-22(45-48(46-47,17(5)6)18(7)8)23(43-19(9)41-12-10-11-33)26(44-20)38-14-34-21-24(38)35-28(36-25(21)39)37-27(40)29(30,31)32/h14-20,22-23,26H,10,12-13H2,1-9H3,(H2,35,36,37,39,40)/t19?,20-,22-,23-,26-/m1/s1
• InChIKey: VRPSFOLONHARSY-RLOJTGAKSA-N
• XLogP: 5.94
• TPSA: 171.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.24
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(6aR,8R,9R,9aR)-9-[1-(2-cyanoethoxy)ethoxy]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-oxo-1H-purin-2-yl]-2,2,2-trichloroacetamide?

The IUPAC name of N-[9-[(6aR,8R,9R,9aR)-9-[1-(2-cyanoethoxy)ethoxy]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-oxo-1H-purin-2-yl]-2,2,2-trichloroacetamide (CID 136898657) is N-[9-[(6aR,8R,9R,9aR)-9-[1-(2-cyanoethoxy)ethoxy]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-oxo-1H-purin-2-yl]-2,2,2-trichloroacetamide.

What is the SMILES notation for N-[9-[(6aR,8R,9R,9aR)-9-[1-(2-cyanoethoxy)ethoxy]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-oxo-1H-purin-2-yl]-2,2,2-trichloroacetamide?

The canonical SMILES for N-[9-[(6aR,8R,9R,9aR)-9-[1-(2-cyanoethoxy)ethoxy]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-oxo-1H-purin-2-yl]-2,2,2-trichloroacetamide is CC(OCCC#N)O[C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(Cl)(Cl)Cl)nc21.

What is the InChIKey of N-[9-[(6aR,8R,9R,9aR)-9-[1-(2-cyanoethoxy)ethoxy]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-oxo-1H-purin-2-yl]-2,2,2-trichloroacetamide?

The InChIKey is VRPSFOLONHARSY-RLOJTGAKSA-N. The full InChI is InChI=1S/C29H45Cl3N6O8Si2/c1-15(2)47(16(3)4)42-13-20-22(45-48(46-47,17(5)6)18(7)8)23(43-19(9)41-12-10-11-33)26(44-20)38-14-34-21-24(38)35-28(36-25(21)39)37-27(40)29(30,31)32/h14-20,22-23,26H,10,12-13H2,1-9H3,(H2,35,36,37,39,40)/t19?,20-,22-,23-,26-/m1/s1.

What are the key properties of N-[9-[(6aR,8R,9R,9aR)-9-[1-(2-cyanoethoxy)ethoxy]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-oxo-1H-purin-2-yl]-2,2,2-trichloroacetamide?

N-[9-[(6aR,8R,9R,9aR)-9-[1-(2-cyanoethoxy)ethoxy]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-oxo-1H-purin-2-yl]-2,2,2-trichloroacetamide has a molecular weight of 768.24 g/mol, XLogP of 5.94, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(6aR,8R,9R,9aR)-9-[1-(2-cyanoethoxy)ethoxy]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-oxo-1H-purin-2-yl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 136898657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).