9-[(6aR,8R,9aS)-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-amine

C22H39N5O4Si2 — CID 11081526

About 9-[(6aR,8R,9aS)-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-amine

9-[(6aR,8R,9aS)-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-amine (PubChem CID 11081526) has the molecular formula C22H39N5O4Si2 and a molecular weight of 493.76 g/mol. Its IUPAC name is 9-[(6aR,8R,9aS)-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-amine.

Molecular Properties

• Compound Name: 9-[(6aR,8R,9aS)-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-amine
• PubChem CID: 11081526
• Molecular Formula: C22H39N5O4Si2
• Molecular Weight: 493.76 g/mol
• Exact Mass: 493.25
• IUPAC Name: 9-[(6aR,8R,9aS)-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-amine
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C22H39N5O4Si2/c1-13(2)32(14(3)4)28-10-18-17(30-33(31-32,15(5)6)16(7)8)9-19(29-18)27-12-26-20-21(23)24-11-25-22(20)27/h11-19H,9-10H2,1-8H3,(H2,23,24,25)/t17-,18+,19+/m0/s1
• InChIKey: IXPBQYBJOKVCEF-IPMKNSEASA-N
• XLogP: 4.65
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.76
LogP ≤ 5	4.65
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 9-[(6aR,8R,9aS)-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-amine?

The IUPAC name of 9-[(6aR,8R,9aS)-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-amine (CID 11081526) is 9-[(6aR,8R,9aS)-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-amine.

What is the SMILES notation for 9-[(6aR,8R,9aS)-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-amine?

The canonical SMILES for 9-[(6aR,8R,9aS)-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-amine is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of 9-[(6aR,8R,9aS)-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-amine?

The InChIKey is IXPBQYBJOKVCEF-IPMKNSEASA-N. The full InChI is InChI=1S/C22H39N5O4Si2/c1-13(2)32(14(3)4)28-10-18-17(30-33(31-32,15(5)6)16(7)8)9-19(29-18)27-12-26-20-21(23)24-11-25-22(20)27/h11-19H,9-10H2,1-8H3,(H2,23,24,25)/t17-,18+,19+/m0/s1.

What are the key properties of 9-[(6aR,8R,9aS)-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-amine?

9-[(6aR,8R,9aS)-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-amine has a molecular weight of 493.76 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(6aR,8R,9aS)-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-amine is sourced from PubChem (CID 11081526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).