O-[(6aR,8R,9R,9aR)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate

C26H41N7O5SSi2 — CID 101134092

About O-[(6aR,8R,9R,9aR)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate

O-[(6aR,8R,9R,9aR)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate (PubChem CID 101134092) has the molecular formula C26H41N7O5SSi2 and a molecular weight of 619.90 g/mol. Its IUPAC name is O-[(6aR,8R,9R,9aR)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate.

Molecular Properties

• Compound Name: O-[(6aR,8R,9R,9aR)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate
• PubChem CID: 101134092
• Molecular Formula: C26H41N7O5SSi2
• Molecular Weight: 619.90 g/mol
• Exact Mass: 619.24
• IUPAC Name: O-[(6aR,8R,9R,9aR)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OC(=S)n3ccnc3)[C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C26H41N7O5SSi2/c1-15(2)40(16(3)4)34-11-19-21(37-41(38-40,17(5)6)18(7)8)22(36-26(39)32-10-9-28-13-32)25(35-19)33-14-31-20-23(27)29-12-30-24(20)33/h9-10,12-19,21-22,25H,11H2,1-8H3,(H2,27,29,30)/t19-,21-,22-,25-/m1/s1
• InChIKey: CFBPAEXHHFXXTL-PTGPVQHPSA-N
• XLogP: 4.68
• TPSA: 133.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.90
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-[(6aR,8R,9R,9aR)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate?

The IUPAC name of O-[(6aR,8R,9R,9aR)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate (CID 101134092) is O-[(6aR,8R,9R,9aR)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate.

What is the SMILES notation for O-[(6aR,8R,9R,9aR)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate?

The canonical SMILES for O-[(6aR,8R,9R,9aR)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OC(=S)n3ccnc3)[C@@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of O-[(6aR,8R,9R,9aR)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate?

The InChIKey is CFBPAEXHHFXXTL-PTGPVQHPSA-N. The full InChI is InChI=1S/C26H41N7O5SSi2/c1-15(2)40(16(3)4)34-11-19-21(37-41(38-40,17(5)6)18(7)8)22(36-26(39)32-10-9-28-13-32)25(35-19)33-14-31-20-23(27)29-12-30-24(20)33/h9-10,12-19,21-22,25H,11H2,1-8H3,(H2,27,29,30)/t19-,21-,22-,25-/m1/s1.

What are the key properties of O-[(6aR,8R,9R,9aR)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate?

O-[(6aR,8R,9R,9aR)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate has a molecular weight of 619.90 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for O-[(6aR,8R,9R,9aR)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate is sourced from PubChem (CID 101134092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).