9-[(6aR,8R,9R,9aR)-9-tert-butylsulfanyl-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-chloropurine

C26H45ClN4O4SSi2 — CID 10875739

About 9-[(6aR,8R,9R,9aR)-9-tert-butylsulfanyl-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-chloropurine

9-[(6aR,8R,9R,9aR)-9-tert-butylsulfanyl-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-chloropurine (PubChem CID 10875739) has the molecular formula C26H45ClN4O4SSi2 and a molecular weight of 601.36 g/mol. Its IUPAC name is 9-[(6aR,8R,9R,9aR)-9-tert-butylsulfanyl-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-chloropurine.

Molecular Properties

• Compound Name: 9-[(6aR,8R,9R,9aR)-9-tert-butylsulfanyl-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-chloropurine
• PubChem CID: 10875739
• Molecular Formula: C26H45ClN4O4SSi2
• Molecular Weight: 601.36 g/mol
• Exact Mass: 600.24
• IUPAC Name: 9-[(6aR,8R,9R,9aR)-9-tert-butylsulfanyl-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-chloropurine
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(Cl)ncnc43)[C@H](SC(C)(C)C)[C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C26H45ClN4O4SSi2/c1-15(2)37(16(3)4)32-12-19-21(34-38(35-37,17(5)6)18(7)8)22(36-26(9,10)11)25(33-19)31-14-30-20-23(27)28-13-29-24(20)31/h13-19,21-22,25H,12H2,1-11H3/t19-,21-,22-,25-/m1/s1
• InChIKey: UYCNPDBEBHJSDM-PTGPVQHPSA-N
• XLogP: 7.23
• TPSA: 80.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.36
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(6aR,8R,9R,9aR)-9-tert-butylsulfanyl-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-chloropurine?

The IUPAC name of 9-[(6aR,8R,9R,9aR)-9-tert-butylsulfanyl-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-chloropurine (CID 10875739) is 9-[(6aR,8R,9R,9aR)-9-tert-butylsulfanyl-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-chloropurine.

What is the SMILES notation for 9-[(6aR,8R,9R,9aR)-9-tert-butylsulfanyl-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-chloropurine?

The canonical SMILES for 9-[(6aR,8R,9R,9aR)-9-tert-butylsulfanyl-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-chloropurine is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(Cl)ncnc43)[C@H](SC(C)(C)C)[C@@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of 9-[(6aR,8R,9R,9aR)-9-tert-butylsulfanyl-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-chloropurine?

The InChIKey is UYCNPDBEBHJSDM-PTGPVQHPSA-N. The full InChI is InChI=1S/C26H45ClN4O4SSi2/c1-15(2)37(16(3)4)32-12-19-21(34-38(35-37,17(5)6)18(7)8)22(36-26(9,10)11)25(33-19)31-14-30-20-23(27)28-13-29-24(20)31/h13-19,21-22,25H,12H2,1-11H3/t19-,21-,22-,25-/m1/s1.

What are the key properties of 9-[(6aR,8R,9R,9aR)-9-tert-butylsulfanyl-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-chloropurine?

9-[(6aR,8R,9R,9aR)-9-tert-butylsulfanyl-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-chloropurine has a molecular weight of 601.36 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(6aR,8R,9R,9aR)-9-tert-butylsulfanyl-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-chloropurine is sourced from PubChem (CID 10875739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).