2-[[(6aS,8R,9R,9aR)-6-benzoyl-8-[6-(tert-butylamino)purin-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]oxy]isoindole-1,3-dione

C41H54N6O8Si2 — CID 70001644

IUPAC2-[[(6aS,8R,9R,9aR)-6-benzoyl-8-[6-(tert-butylamino)purin-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]oxy]isoindole-1,3-dione
SMILESCC(C)[Si]1(C(C)C)OC(C(=O)c2ccccc2)[C@H]2O[C@@H](n3cnc4c(NC(C)(C)C)ncnc43)[C@H](ON3C(=O)c4ccccc4C3=O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C41H54N6O8Si2/c1-23(2)56(24(3)4)53-32(31(48)27-17-13-12-14-18-27)33-34(54-57(55-56,25(5)6)26(7)8)35(52-47-38(49)28-19-15-16-20-29(28)39(47)50)40(51-33)46-22-44-30-36(45-41(9,10)11)42-21-43-37(30)46/h12-26,32-35,40H,1-11H3,(H,42,43,45)/t32?,33-,34-,35-,40-/m1/s1
InChIKeySPSAKUZGGGEURO-FEBBPELGSA-N
MW815.09 g/mol
LogP7.74
Rot. Bonds10

About 2-[[(6aS,8R,9R,9aR)-6-benzoyl-8-[6-(tert-butylamino)purin-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]oxy]isoindole-1,3-dione

2-[[(6aS,8R,9R,9aR)-6-benzoyl-8-[6-(tert-butylamino)purin-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]oxy]isoindole-1,3-dione (PubChem CID 70001644) has the molecular formula C41H54N6O8Si2 and a molecular weight of 815.09 g/mol. Its IUPAC name is 2-[[(6aS,8R,9R,9aR)-6-benzoyl-8-[6-(tert-butylamino)purin-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]oxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(6aS,8R,9R,9aR)-6-benzoyl-8-[6-(tert-butylamino)purin-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]oxy]isoindole-1,3-dione
PubChem CID70001644
Molecular FormulaC41H54N6O8Si2
Molecular Weight815.09 g/mol
Exact Mass814.35
IUPAC Name2-[[(6aS,8R,9R,9aR)-6-benzoyl-8-[6-(tert-butylamino)purin-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]oxy]isoindole-1,3-dione
SMILESCC(C)[Si]1(C(C)C)OC(C(=O)c2ccccc2)[C@H]2O[C@@H](n3cnc4c(NC(C)(C)C)ncnc43)[C@H](ON3C(=O)c4ccccc4C3=O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C41H54N6O8Si2/c1-23(2)56(24(3)4)53-32(31(48)27-17-13-12-14-18-27)33-34(54-57(55-56,25(5)6)26(7)8)35(52-47-38(49)28-19-15-16-20-29(28)39(47)50)40(51-33)46-22-44-30-36(45-41(9,10)11)42-21-43-37(30)46/h12-26,32-35,40H,1-11H3,(H,42,43,45)/t32?,33-,34-,35-,40-/m1/s1
InChIKeySPSAKUZGGGEURO-FEBBPELGSA-N
XLogP7.74
TPSA156.23 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.09
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[[(6aS,8R,9R,9aR)-6-benzoyl-8-[6-(tert-butylamino)purin-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]oxy]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6aS,8R,9R,9aR)-6-benzoyl-8-[6-(tert-butylamino)purin-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]oxy]isoindole-1,3-dione?
The IUPAC name of 2-[[(6aS,8R,9R,9aR)-6-benzoyl-8-[6-(tert-butylamino)purin-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]oxy]isoindole-1,3-dione (CID 70001644) is 2-[[(6aS,8R,9R,9aR)-6-benzoyl-8-[6-(tert-butylamino)purin-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]oxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(6aS,8R,9R,9aR)-6-benzoyl-8-[6-(tert-butylamino)purin-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]oxy]isoindole-1,3-dione?
The canonical SMILES for 2-[[(6aS,8R,9R,9aR)-6-benzoyl-8-[6-(tert-butylamino)purin-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]oxy]isoindole-1,3-dione is CC(C)[Si]1(C(C)C)OC(C(=O)c2ccccc2)[C@H]2O[C@@H](n3cnc4c(NC(C)(C)C)ncnc43)[C@H](ON3C(=O)c4ccccc4C3=O)[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of 2-[[(6aS,8R,9R,9aR)-6-benzoyl-8-[6-(tert-butylamino)purin-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]oxy]isoindole-1,3-dione?
The InChIKey is SPSAKUZGGGEURO-FEBBPELGSA-N. The full InChI is InChI=1S/C41H54N6O8Si2/c1-23(2)56(24(3)4)53-32(31(48)27-17-13-12-14-18-27)33-34(54-57(55-56,25(5)6)26(7)8)35(52-47-38(49)28-19-15-16-20-29(28)39(47)50)40(51-33)46-22-44-30-36(45-41(9,10)11)42-21-43-37(30)46/h12-26,32-35,40H,1-11H3,(H,42,43,45)/t32?,33-,34-,35-,40-/m1/s1.
What are the key properties of 2-[[(6aS,8R,9R,9aR)-6-benzoyl-8-[6-(tert-butylamino)purin-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]oxy]isoindole-1,3-dione?
2-[[(6aS,8R,9R,9aR)-6-benzoyl-8-[6-(tert-butylamino)purin-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]oxy]isoindole-1,3-dione has a molecular weight of 815.09 g/mol, XLogP of 7.74, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6aS,8R,9R,9aR)-6-benzoyl-8-[6-(tert-butylamino)purin-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]oxy]isoindole-1,3-dione is sourced from PubChem (CID 70001644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).