O-[(6aR,8R,9S)-8-(6-benzamidopurin-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

C33H45N7O6SSi2 — CID 88614984

About O-[(6aR,8R,9S)-8-(6-benzamidopurin-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,9S)-8-(6-benzamidopurin-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 88614984) has the molecular formula C33H45N7O6SSi2 and a molecular weight of 724.01 g/mol. Its IUPAC name is O-[(6aR,8R,9S)-8-(6-benzamidopurin-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,9S)-8-(6-benzamidopurin-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: 88614984
• Molecular Formula: C33H45N7O6SSi2
• Molecular Weight: 724.01 g/mol
• Exact Mass: 723.27
• IUPAC Name: O-[(6aR,8R,9S)-8-(6-benzamidopurin-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(NC(=O)c5ccccc5)ncnc43)[C@@H](OC(=S)n3ccnc3)C2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C33H45N7O6SSi2/c1-20(2)48(21(3)4)42-16-25-27(45-49(46-48,22(5)6)23(7)8)28(44-33(47)39-15-14-34-18-39)32(43-25)40-19-37-26-29(35-17-36-30(26)40)38-31(41)24-12-10-9-11-13-24/h9-15,17-23,25,27-28,32H,16H2,1-8H3,(H,35,36,38,41)/t25-,27?,28+,32-/m1/s1
• InChIKey: NJLNSYKDPCJKEQ-FGALSUIOSA-N
• XLogP: 6.35
• TPSA: 136.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.01
LogP ≤ 5	6.35
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,9S)-8-(6-benzamidopurin-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,9S)-8-(6-benzamidopurin-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 88614984) is O-[(6aR,8R,9S)-8-(6-benzamidopurin-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,9S)-8-(6-benzamidopurin-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,9S)-8-(6-benzamidopurin-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(NC(=O)c5ccccc5)ncnc43)[C@@H](OC(=S)n3ccnc3)C2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of O-[(6aR,8R,9S)-8-(6-benzamidopurin-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 NJLNSYKDPCJKEQ-FGALSUIOSA-N. The full InChI is InChI=1S/C33H45N7O6SSi2/c1-20(2)48(21(3)4)42-16-25-27(45-49(46-48,22(5)6)23(7)8)28(44-33(47)39-15-14-34-18-39)32(43-25)40-19-37-26-29(35-17-36-30(26)40)38-31(41)24-12-10-9-11-13-24/h9-15,17-23,25,27-28,32H,16H2,1-8H3,(H,35,36,38,41)/t25-,27?,28+,32-/m1/s1.

What are the key properties of O-[(6aR,8R,9S)-8-(6-benzamidopurin-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,9S)-8-(6-benzamidopurin-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 724.01 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for O-[(6aR,8R,9S)-8-(6-benzamidopurin-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 88614984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).