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]purin-6-yl]-4-tert-butylbenzamide

C33H51N5O6Si2 — CID 22872344

IUPACN-[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]purin-6-yl]-4-tert-butylbenzamide
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccc(C(C)(C)C)cc5)ncnc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C33H51N5O6Si2/c1-19(2)45(20(3)4)41-16-25-28(43-46(44-45,21(5)6)22(7)8)27(39)32(42-25)38-18-36-26-29(34-17-35-30(26)38)37-31(40)23-12-14-24(15-13-23)33(9,10)11/h12-15,17-22,25,27-28,32,39H,16H2,1-11H3,(H,34,35,37,40)/t25-,27-,28-,32-/m1/s1
InChIKeyMEACJVBYZMIPIF-CRDHKZEPSA-N
MW669.97 g/mol
LogP6.59
Rot. Bonds7

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]purin-6-yl]-4-tert-butylbenzamide

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]purin-6-yl]-4-tert-butylbenzamide (PubChem CID 22872344) has the molecular formula C33H51N5O6Si2 and a molecular weight of 669.97 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]purin-6-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[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]purin-6-yl]-4-tert-butylbenzamide
PubChem CID22872344
Molecular FormulaC33H51N5O6Si2
Molecular Weight669.97 g/mol
Exact Mass669.34
IUPAC NameN-[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]purin-6-yl]-4-tert-butylbenzamide
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccc(C(C)(C)C)cc5)ncnc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C33H51N5O6Si2/c1-19(2)45(20(3)4)41-16-25-28(43-46(44-45,21(5)6)22(7)8)27(39)32(42-25)38-18-36-26-29(34-17-35-30(26)38)37-31(40)23-12-14-24(15-13-23)33(9,10)11/h12-15,17-22,25,27-28,32,39H,16H2,1-11H3,(H,34,35,37,40)/t25-,27-,28-,32-/m1/s1
InChIKeyMEACJVBYZMIPIF-CRDHKZEPSA-N
XLogP6.59
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.97
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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]purin-6-yl]-4-tert-butylbenzamide with MolForge

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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]purin-6-yl]-4-tert-butylbenzamide?
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]purin-6-yl]-4-tert-butylbenzamide (CID 22872344) 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]purin-6-yl]-4-tert-butylbenzamide.
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]purin-6-yl]-4-tert-butylbenzamide?
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]purin-6-yl]-4-tert-butylbenzamide is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccc(C(C)(C)C)cc5)ncnc43)[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]purin-6-yl]-4-tert-butylbenzamide?
The InChIKey is MEACJVBYZMIPIF-CRDHKZEPSA-N. The full InChI is InChI=1S/C33H51N5O6Si2/c1-19(2)45(20(3)4)41-16-25-28(43-46(44-45,21(5)6)22(7)8)27(39)32(42-25)38-18-36-26-29(34-17-35-30(26)38)37-31(40)23-12-14-24(15-13-23)33(9,10)11/h12-15,17-22,25,27-28,32,39H,16H2,1-11H3,(H,34,35,37,40)/t25-,27-,28-,32-/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]purin-6-yl]-4-tert-butylbenzamide?
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]purin-6-yl]-4-tert-butylbenzamide has a molecular weight of 669.97 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 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]purin-6-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 22872344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).