1-[(6aR,8R,9S,9aS)-2,2,4,4-tetratert-butyl-9-hydroxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one

C25H47N3O6Si2 — CID 129404036

About 1-[(6aR,8R,9S,9aS)-2,2,4,4-tetratert-butyl-9-hydroxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one

1-[(6aR,8R,9S,9aS)-2,2,4,4-tetratert-butyl-9-hydroxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one (PubChem CID 129404036) has the molecular formula C25H47N3O6Si2 and a molecular weight of 541.84 g/mol. Its IUPAC name is 1-[(6aR,8R,9S,9aS)-2,2,4,4-tetratert-butyl-9-hydroxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(6aR,8R,9S,9aS)-2,2,4,4-tetratert-butyl-9-hydroxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one
• PubChem CID: 129404036
• Molecular Formula: C25H47N3O6Si2
• Molecular Weight: 541.84 g/mol
• Exact Mass: 541.30
• IUPAC Name: 1-[(6aR,8R,9S,9aS)-2,2,4,4-tetratert-butyl-9-hydroxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one
• SMILES: CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](O)[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)O1
• InChI: InChI=1S/C25H47N3O6Si2/c1-22(2,3)35(23(4,5)6)31-15-16-19(33-36(34-35,24(7,8)9)25(10,11)12)18(29)20(32-16)28-14-13-17(26)27-21(28)30/h13-14,16,18-20,29H,15H2,1-12H3,(H2,26,27,30)/t16-,18+,19-,20-/m1/s1
• InChIKey: KKVNZKGAGONXRO-GSEOLPGOSA-N
• XLogP: 4.60
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.84
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
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 1-[(6aR,8R,9S,9aS)-2,2,4,4-tetratert-butyl-9-hydroxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one?

The IUPAC name of 1-[(6aR,8R,9S,9aS)-2,2,4,4-tetratert-butyl-9-hydroxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one (CID 129404036) is 1-[(6aR,8R,9S,9aS)-2,2,4,4-tetratert-butyl-9-hydroxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one.

What is the SMILES notation for 1-[(6aR,8R,9S,9aS)-2,2,4,4-tetratert-butyl-9-hydroxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one?

The canonical SMILES for 1-[(6aR,8R,9S,9aS)-2,2,4,4-tetratert-butyl-9-hydroxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](O)[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)O1.

What is the InChIKey of 1-[(6aR,8R,9S,9aS)-2,2,4,4-tetratert-butyl-9-hydroxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one?

The InChIKey is KKVNZKGAGONXRO-GSEOLPGOSA-N. The full InChI is InChI=1S/C25H47N3O6Si2/c1-22(2,3)35(23(4,5)6)31-15-16-19(33-36(34-35,24(7,8)9)25(10,11)12)18(29)20(32-16)28-14-13-17(26)27-21(28)30/h13-14,16,18-20,29H,15H2,1-12H3,(H2,26,27,30)/t16-,18+,19-,20-/m1/s1.

What are the key properties of 1-[(6aR,8R,9S,9aS)-2,2,4,4-tetratert-butyl-9-hydroxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one?

1-[(6aR,8R,9S,9aS)-2,2,4,4-tetratert-butyl-9-hydroxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one has a molecular weight of 541.84 g/mol, XLogP of 4.60, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6aR,8R,9S,9aS)-2,2,4,4-tetratert-butyl-9-hydroxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one is sourced from PubChem (CID 129404036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).