1-[(6aR,9aR)-9,9-difluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one

C21H37F2N3O5Si2 — CID 90427328

About 1-[(6aR,9aR)-9,9-difluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one

1-[(6aR,9aR)-9,9-difluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one (PubChem CID 90427328) has the molecular formula C21H37F2N3O5Si2 and a molecular weight of 505.71 g/mol. Its IUPAC name is 1-[(6aR,9aR)-9,9-difluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(6aR,9aR)-9,9-difluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one
• PubChem CID: 90427328
• Molecular Formula: C21H37F2N3O5Si2
• Molecular Weight: 505.71 g/mol
• Exact Mass: 505.22
• IUPAC Name: 1-[(6aR,9aR)-9,9-difluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2OC(n3ccc(N)nc3=O)C(F)(F)[C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C21H37F2N3O5Si2/c1-12(2)32(13(3)4)28-11-16-18(30-33(31-32,14(5)6)15(7)8)21(22,23)19(29-16)26-10-9-17(24)25-20(26)27/h9-10,12-16,18-19H,11H2,1-8H3,(H2,24,25,27)/t16-,18-,19?/m1/s1
• InChIKey: RHRXAVMTVDUFFQ-SYUDBMKNSA-N
• XLogP: 4.31
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.71
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,9aR)-9,9-difluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one?

The IUPAC name of 1-[(6aR,9aR)-9,9-difluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one (CID 90427328) is 1-[(6aR,9aR)-9,9-difluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one.

What is the SMILES notation for 1-[(6aR,9aR)-9,9-difluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one?

The canonical SMILES for 1-[(6aR,9aR)-9,9-difluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one is CC(C)[Si]1(C(C)C)OC[C@H]2OC(n3ccc(N)nc3=O)C(F)(F)[C@@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of 1-[(6aR,9aR)-9,9-difluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one?

The InChIKey is RHRXAVMTVDUFFQ-SYUDBMKNSA-N. The full InChI is InChI=1S/C21H37F2N3O5Si2/c1-12(2)32(13(3)4)28-11-16-18(30-33(31-32,14(5)6)15(7)8)21(22,23)19(29-16)26-10-9-17(24)25-20(26)27/h9-10,12-16,18-19H,11H2,1-8H3,(H2,24,25,27)/t16-,18-,19?/m1/s1.

What are the key properties of 1-[(6aR,9aR)-9,9-difluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one?

1-[(6aR,9aR)-9,9-difluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one has a molecular weight of 505.71 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6aR,9aR)-9,9-difluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one is sourced from PubChem (CID 90427328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).