N-[9-[(6aR,8R,9aS)-9-[2-(2-aminoethoxy)ethoxymethoxy]-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]purin-6-yl]benzamide

C34H54N6O8Si2 — CID 169041988

About N-[9-[(6aR,8R,9aS)-9-[2-(2-aminoethoxy)ethoxymethoxy]-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]purin-6-yl]benzamide

N-[9-[(6aR,8R,9aS)-9-[2-(2-aminoethoxy)ethoxymethoxy]-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]purin-6-yl]benzamide (PubChem CID 169041988) has the molecular formula C34H54N6O8Si2 and a molecular weight of 731.01 g/mol. Its IUPAC name is N-[9-[(6aR,8R,9aS)-9-[2-(2-aminoethoxy)ethoxymethoxy]-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]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(6aR,8R,9aS)-9-[2-(2-aminoethoxy)ethoxymethoxy]-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]purin-6-yl]benzamide
• PubChem CID: 169041988
• Molecular Formula: C34H54N6O8Si2
• Molecular Weight: 731.01 g/mol
• Exact Mass: 730.35
• IUPAC Name: N-[9-[(6aR,8R,9aS)-9-[2-(2-aminoethoxy)ethoxymethoxy]-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]purin-6-yl]benzamide
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C(OCOCCOCCN)[C@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C34H54N6O8Si2/c1-22(2)49(23(3)4)45-18-27-29(47-50(48-49,24(5)6)25(7)8)30(44-21-43-17-16-42-15-14-35)34(46-27)40-20-38-28-31(36-19-37-32(28)40)39-33(41)26-12-10-9-11-13-26/h9-13,19-20,22-25,27,29-30,34H,14-18,21,35H2,1-8H3,(H,36,37,39,41)/t27-,29+,30?,34-/m1/s1
• InChIKey: UOVARMZHHUTUAT-NRFDJYFCSA-N
• XLogP: 5.27
• TPSA: 163.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.01
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(6aR,8R,9aS)-9-[2-(2-aminoethoxy)ethoxymethoxy]-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]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(6aR,8R,9aS)-9-[2-(2-aminoethoxy)ethoxymethoxy]-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]purin-6-yl]benzamide (CID 169041988) is N-[9-[(6aR,8R,9aS)-9-[2-(2-aminoethoxy)ethoxymethoxy]-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]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(6aR,8R,9aS)-9-[2-(2-aminoethoxy)ethoxymethoxy]-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]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(6aR,8R,9aS)-9-[2-(2-aminoethoxy)ethoxymethoxy]-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]purin-6-yl]benzamide is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C(OCOCCOCCN)[C@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of N-[9-[(6aR,8R,9aS)-9-[2-(2-aminoethoxy)ethoxymethoxy]-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]purin-6-yl]benzamide?

The InChIKey is UOVARMZHHUTUAT-NRFDJYFCSA-N. The full InChI is InChI=1S/C34H54N6O8Si2/c1-22(2)49(23(3)4)45-18-27-29(47-50(48-49,24(5)6)25(7)8)30(44-21-43-17-16-42-15-14-35)34(46-27)40-20-38-28-31(36-19-37-32(28)40)39-33(41)26-12-10-9-11-13-26/h9-13,19-20,22-25,27,29-30,34H,14-18,21,35H2,1-8H3,(H,36,37,39,41)/t27-,29+,30?,34-/m1/s1.

What are the key properties of N-[9-[(6aR,8R,9aS)-9-[2-(2-aminoethoxy)ethoxymethoxy]-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]purin-6-yl]benzamide?

N-[9-[(6aR,8R,9aS)-9-[2-(2-aminoethoxy)ethoxymethoxy]-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]purin-6-yl]benzamide has a molecular weight of 731.01 g/mol, XLogP of 5.27, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(6aR,8R,9aS)-9-[2-(2-aminoethoxy)ethoxymethoxy]-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]purin-6-yl]benzamide is sourced from PubChem (CID 169041988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).