[9-[(6aR,8R,9S)-9-(2-cyanoethoxy)-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]-2-[(E)-dimethylaminomethylideneamino]purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate

C43H69N7O8SSi2 — CID 89153651

About [9-[(6aR,8R,9S)-9-(2-cyanoethoxy)-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]-2-[(E)-dimethylaminomethylideneamino]purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate

[9-[(6aR,8R,9S)-9-(2-cyanoethoxy)-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]-2-[(E)-dimethylaminomethylideneamino]purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 89153651) has the molecular formula C43H69N7O8SSi2 and a molecular weight of 900.30 g/mol. Its IUPAC name is [9-[(6aR,8R,9S)-9-(2-cyanoethoxy)-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]-2-[(E)-dimethylaminomethylideneamino]purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

• Compound Name: [9-[(6aR,8R,9S)-9-(2-cyanoethoxy)-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]-2-[(E)-dimethylaminomethylideneamino]purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
• PubChem CID: 89153651
• Molecular Formula: C43H69N7O8SSi2
• Molecular Weight: 900.30 g/mol
• Exact Mass: 899.45
• IUPAC Name: [9-[(6aR,8R,9S)-9-(2-cyanoethoxy)-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]-2-[(E)-dimethylaminomethylideneamino]purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
• SMILES: CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2nc(/N=C/N(C)C)nc3c2ncn3[C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC3[C@@H]2OCCC#N)c(C(C)C)c1
• InChI: InChI=1S/C43H69N7O8SSi2/c1-25(2)32-20-33(26(3)4)39(34(21-32)27(5)6)59(51,52)56-41-36-40(47-43(48-41)46-23-49(15)16)50(24-45-36)42-38(53-19-17-18-44)37-35(55-42)22-54-60(28(7)8,29(9)10)58-61(57-37,30(11)12)31(13)14/h20-21,23-31,35,37-38,42H,17,19,22H2,1-16H3/b46-23+/t35-,37?,38+,42-/m1/s1
• InChIKey: IOBPPAJIQKUSQA-UHCQQCRLSA-N
• XLogP: 9.34
• TPSA: 172.51 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.30
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[(6aR,8R,9S)-9-(2-cyanoethoxy)-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]-2-[(E)-dimethylaminomethylideneamino]purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?

The IUPAC name of [9-[(6aR,8R,9S)-9-(2-cyanoethoxy)-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]-2-[(E)-dimethylaminomethylideneamino]purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 89153651) is [9-[(6aR,8R,9S)-9-(2-cyanoethoxy)-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]-2-[(E)-dimethylaminomethylideneamino]purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

What is the SMILES notation for [9-[(6aR,8R,9S)-9-(2-cyanoethoxy)-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]-2-[(E)-dimethylaminomethylideneamino]purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?

The canonical SMILES for [9-[(6aR,8R,9S)-9-(2-cyanoethoxy)-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]-2-[(E)-dimethylaminomethylideneamino]purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2nc(/N=C/N(C)C)nc3c2ncn3[C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC3[C@@H]2OCCC#N)c(C(C)C)c1.

What is the InChIKey of [9-[(6aR,8R,9S)-9-(2-cyanoethoxy)-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]-2-[(E)-dimethylaminomethylideneamino]purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?

The InChIKey is IOBPPAJIQKUSQA-UHCQQCRLSA-N. The full InChI is InChI=1S/C43H69N7O8SSi2/c1-25(2)32-20-33(26(3)4)39(34(21-32)27(5)6)59(51,52)56-41-36-40(47-43(48-41)46-23-49(15)16)50(24-45-36)42-38(53-19-17-18-44)37-35(55-42)22-54-60(28(7)8,29(9)10)58-61(57-37,30(11)12)31(13)14/h20-21,23-31,35,37-38,42H,17,19,22H2,1-16H3/b46-23+/t35-,37?,38+,42-/m1/s1.

What are the key properties of [9-[(6aR,8R,9S)-9-(2-cyanoethoxy)-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]-2-[(E)-dimethylaminomethylideneamino]purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?

[9-[(6aR,8R,9S)-9-(2-cyanoethoxy)-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]-2-[(E)-dimethylaminomethylideneamino]purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 900.30 g/mol, XLogP of 9.34, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[(6aR,8R,9S)-9-(2-cyanoethoxy)-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]-2-[(E)-dimethylaminomethylideneamino]purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 89153651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).