N-[9-[(6aR,8R,9S)-9-(2-cyanoethoxymethoxymethoxy)-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-phenoxyacetamide

C35H52N6O10Si2 — CID 136608548

About N-[9-[(6aR,8R,9S)-9-(2-cyanoethoxymethoxymethoxy)-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-phenoxyacetamide

N-[9-[(6aR,8R,9S)-9-(2-cyanoethoxymethoxymethoxy)-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-phenoxyacetamide (PubChem CID 136608548) has the molecular formula C35H52N6O10Si2 and a molecular weight of 773.00 g/mol. Its IUPAC name is N-[9-[(6aR,8R,9S)-9-(2-cyanoethoxymethoxymethoxy)-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-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[9-[(6aR,8R,9S)-9-(2-cyanoethoxymethoxymethoxy)-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-phenoxyacetamide
• PubChem CID: 136608548
• Molecular Formula: C35H52N6O10Si2
• Molecular Weight: 773.00 g/mol
• Exact Mass: 772.33
• IUPAC Name: N-[9-[(6aR,8R,9S)-9-(2-cyanoethoxymethoxymethoxy)-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-phenoxyacetamide
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccccc5)nc43)[C@@H](OCOCOCCC#N)C2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C35H52N6O10Si2/c1-22(2)52(23(3)4)48-17-27-30(50-53(51-52,24(5)6)25(7)8)31(47-21-45-20-44-16-12-15-36)34(49-27)41-19-37-29-32(41)39-35(40-33(29)43)38-28(42)18-46-26-13-10-9-11-14-26/h9-11,13-14,19,22-25,27,30-31,34H,12,16-18,20-21H2,1-8H3,(H2,38,39,40,42,43)/t27-,30?,31+,34-/m1/s1
• InChIKey: QRHOHAJUNJDMBB-PJOVHUKQSA-N
• XLogP: 5.24
• TPSA: 190.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.00
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,9S)-9-(2-cyanoethoxymethoxymethoxy)-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-phenoxyacetamide?

The IUPAC name of N-[9-[(6aR,8R,9S)-9-(2-cyanoethoxymethoxymethoxy)-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-phenoxyacetamide (CID 136608548) is N-[9-[(6aR,8R,9S)-9-(2-cyanoethoxymethoxymethoxy)-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-phenoxyacetamide.

What is the SMILES notation for N-[9-[(6aR,8R,9S)-9-(2-cyanoethoxymethoxymethoxy)-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-phenoxyacetamide?

The canonical SMILES for N-[9-[(6aR,8R,9S)-9-(2-cyanoethoxymethoxymethoxy)-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-phenoxyacetamide is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccccc5)nc43)[C@@H](OCOCOCCC#N)C2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of N-[9-[(6aR,8R,9S)-9-(2-cyanoethoxymethoxymethoxy)-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-phenoxyacetamide?

The InChIKey is QRHOHAJUNJDMBB-PJOVHUKQSA-N. The full InChI is InChI=1S/C35H52N6O10Si2/c1-22(2)52(23(3)4)48-17-27-30(50-53(51-52,24(5)6)25(7)8)31(47-21-45-20-44-16-12-15-36)34(49-27)41-19-37-29-32(41)39-35(40-33(29)43)38-28(42)18-46-26-13-10-9-11-14-26/h9-11,13-14,19,22-25,27,30-31,34H,12,16-18,20-21H2,1-8H3,(H2,38,39,40,42,43)/t27-,30?,31+,34-/m1/s1.

What are the key properties of N-[9-[(6aR,8R,9S)-9-(2-cyanoethoxymethoxymethoxy)-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-phenoxyacetamide?

N-[9-[(6aR,8R,9S)-9-(2-cyanoethoxymethoxymethoxy)-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-phenoxyacetamide has a molecular weight of 773.00 g/mol, XLogP of 5.24, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(6aR,8R,9S)-9-(2-cyanoethoxymethoxymethoxy)-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-phenoxyacetamide is sourced from PubChem (CID 136608548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).