N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide

C29H43N5O4SSi2 — CID 11692964

About N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide

N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide (PubChem CID 11692964) has the molecular formula C29H43N5O4SSi2 and a molecular weight of 613.93 g/mol. Its IUPAC name is N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide
• PubChem CID: 11692964
• Molecular Formula: C29H43N5O4SSi2
• Molecular Weight: 613.93 g/mol
• Exact Mass: 613.26
• IUPAC Name: N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[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]2S[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C29H43N5O4SSi2/c1-18(2)40(19(3)4)36-15-24-23(37-41(38-40,20(5)6)21(7)8)14-25(39-24)34-17-32-26-27(30-16-31-28(26)34)33-29(35)22-12-10-9-11-13-22/h9-13,16-21,23-25H,14-15H2,1-8H3,(H,30,31,33,35)/t23-,24+,25+/m0/s1
• InChIKey: GFLFMBQHISQITA-ISJGIBHGSA-N
• XLogP: 7.04
• TPSA: 100.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.93
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
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 N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide (CID 11692964) is N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[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)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[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]2S[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide?

The InChIKey is GFLFMBQHISQITA-ISJGIBHGSA-N. The full InChI is InChI=1S/C29H43N5O4SSi2/c1-18(2)40(19(3)4)36-15-24-23(37-41(38-40,20(5)6)21(7)8)14-25(39-24)34-17-32-26-27(30-16-31-28(26)34)33-29(35)22-12-10-9-11-13-22/h9-13,16-21,23-25H,14-15H2,1-8H3,(H,30,31,33,35)/t23-,24+,25+/m0/s1.

What are the key properties of N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide?

N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide has a molecular weight of 613.93 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide is sourced from PubChem (CID 11692964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).