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]-N,N-dimethylmethanimidamide

C25H44N6O5Si2 — CID 101388879

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]-N,N-dimethylmethanimidamide

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]-N,N-dimethylmethanimidamide (PubChem CID 101388879) has the molecular formula C25H44N6O5Si2 and a molecular weight of 564.84 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]-N,N-dimethylmethanimidamide.

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]purin-6-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 101388879
• Molecular Formula: C25H44N6O5Si2
• Molecular Weight: 564.84 g/mol
• Exact Mass: 564.29
• 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]purin-6-yl]-N,N-dimethylmethanimidamide
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(N=CN(C)C)ncnc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C25H44N6O5Si2/c1-15(2)37(16(3)4)33-11-19-22(35-38(36-37,17(5)6)18(7)8)21(32)25(34-19)31-14-28-20-23(29-13-30(9)10)26-12-27-24(20)31/h12-19,21-22,25,32H,11H2,1-10H3/t19-,21-,22-,25-/m1/s1
• InChIKey: JEGWVDULQOATPW-PTGPVQHPSA-N
• XLogP: 4.26
• TPSA: 116.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.84
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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]purin-6-yl]-N,N-dimethylmethanimidamide?

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]-N,N-dimethylmethanimidamide (CID 101388879) 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]-N,N-dimethylmethanimidamide.

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]-N,N-dimethylmethanimidamide?

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]-N,N-dimethylmethanimidamide is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(N=CN(C)C)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]-N,N-dimethylmethanimidamide?

The InChIKey is JEGWVDULQOATPW-PTGPVQHPSA-N. The full InChI is InChI=1S/C25H44N6O5Si2/c1-15(2)37(16(3)4)33-11-19-22(35-38(36-37,17(5)6)18(7)8)21(32)25(34-19)31-14-28-20-23(29-13-30(9)10)26-12-27-24(20)31/h12-19,21-22,25,32H,11H2,1-10H3/t19-,21-,22-,25-/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]-N,N-dimethylmethanimidamide?

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]-N,N-dimethylmethanimidamide has a molecular weight of 564.84 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 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]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 101388879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).