N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-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]-2,2,2-trichloroacetamide

C24H38Cl3N5O7Si2 — CID 136898656

About N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-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]-2,2,2-trichloroacetamide

N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-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]-2,2,2-trichloroacetamide (PubChem CID 136898656) has the molecular formula C24H38Cl3N5O7Si2 and a molecular weight of 671.13 g/mol. Its IUPAC name is N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-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]-2,2,2-trichloroacetamide.

Molecular Properties

• Compound Name: N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-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]-2,2,2-trichloroacetamide
• PubChem CID: 136898656
• Molecular Formula: C24H38Cl3N5O7Si2
• Molecular Weight: 671.13 g/mol
• Exact Mass: 669.14
• IUPAC Name: N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-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]-2,2,2-trichloroacetamide
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(Cl)(Cl)Cl)nc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C24H38Cl3N5O7Si2/c1-11(2)40(12(3)4)36-9-15-18(38-41(39-40,13(5)6)14(7)8)17(33)21(37-15)32-10-28-16-19(32)29-23(30-20(16)34)31-22(35)24(25,26)27/h10-15,17-18,21,33H,9H2,1-8H3,(H2,29,30,31,34,35)/t15-,17-,18-,21-/m1/s1
• InChIKey: BDXXUMBNCJSSQA-QTQZEZTPSA-N
• XLogP: 4.64
• TPSA: 149.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.13
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-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]-2,2,2-trichloroacetamide?

The IUPAC name of N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-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]-2,2,2-trichloroacetamide (CID 136898656) is N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-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]-2,2,2-trichloroacetamide.

What is the SMILES notation for N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-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]-2,2,2-trichloroacetamide?

The canonical SMILES for N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-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]-2,2,2-trichloroacetamide is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(Cl)(Cl)Cl)nc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-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]-2,2,2-trichloroacetamide?

The InChIKey is BDXXUMBNCJSSQA-QTQZEZTPSA-N. The full InChI is InChI=1S/C24H38Cl3N5O7Si2/c1-11(2)40(12(3)4)36-9-15-18(38-41(39-40,13(5)6)14(7)8)17(33)21(37-15)32-10-28-16-19(32)29-23(30-20(16)34)31-22(35)24(25,26)27/h10-15,17-18,21,33H,9H2,1-8H3,(H2,29,30,31,34,35)/t15-,17-,18-,21-/m1/s1.

What are the key properties of N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-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]-2,2,2-trichloroacetamide?

N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-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]-2,2,2-trichloroacetamide has a molecular weight of 671.13 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-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]-2,2,2-trichloroacetamide is sourced from PubChem (CID 136898656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).