1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione

C27H33N3O6Si — CID 68905731

About 1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione

1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione (PubChem CID 68905731) has the molecular formula C27H33N3O6Si and a molecular weight of 523.66 g/mol. Its IUPAC name is 1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
• PubChem CID: 68905731
• Molecular Formula: C27H33N3O6Si
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.21
• IUPAC Name: 1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
• SMILES: CN1CC2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(n3ccc(=O)[nH]c3=O)C(O1)C2O
• InChI: InChI=1S/C27H33N3O6Si/c1-26(2,3)37(19-11-7-5-8-12-19,20-13-9-6-10-14-20)34-18-27-17-29(4)36-22(23(27)32)24(35-27)30-16-15-21(31)28-25(30)33/h5-16,22-24,32H,17-18H2,1-4H3,(H,28,31,33)
• InChIKey: XCEOZWVRAIMASN-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 106.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	2
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-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione (CID 68905731) is 1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione is CN1CC2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(n3ccc(=O)[nH]c3=O)C(O1)C2O.

What is the InChIKey of 1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione?

The InChIKey is XCEOZWVRAIMASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6Si/c1-26(2,3)37(19-11-7-5-8-12-19,20-13-9-6-10-14-20)34-18-27-17-29(4)36-22(23(27)32)24(35-27)30-16-15-21(31)28-25(30)33/h5-16,22-24,32H,17-18H2,1-4H3,(H,28,31,33).

What are the key properties of 1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione?

1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione has a molecular weight of 523.66 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 68905731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).