4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-3,3-difluorooxolan-2-yl]pyrimidin-2-one

C33H45F2N3O4Si2 — CID 175677908

About 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-3,3-difluorooxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-3,3-difluorooxolan-2-yl]pyrimidin-2-one (PubChem CID 175677908) has the molecular formula C33H45F2N3O4Si2 and a molecular weight of 641.91 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-3,3-difluorooxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-3,3-difluorooxolan-2-yl]pyrimidin-2-one
• PubChem CID: 175677908
• Molecular Formula: C33H45F2N3O4Si2
• Molecular Weight: 641.91 g/mol
• Exact Mass: 641.29
• IUPAC Name: 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-3,3-difluorooxolan-2-yl]pyrimidin-2-one
• SMILES: C=C[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C33H45F2N3O4Si2/c1-10-32(23-40-44(31(5,6)7,24-17-13-11-14-18-24)25-19-15-12-16-20-25)27(42-43(8,9)30(2,3)4)33(34,35)28(41-32)38-22-21-26(36)37-29(38)39/h10-22,27-28H,1,23H2,2-9H3,(H2,36,37,39)/t27-,28-,32-/m1/s1
• InChIKey: TVJVVUOKMYYEAN-DMBDEWFESA-N
• XLogP: 5.88
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.91
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-3,3-difluorooxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-3,3-difluorooxolan-2-yl]pyrimidin-2-one (CID 175677908) is 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-3,3-difluorooxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-3,3-difluorooxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-3,3-difluorooxolan-2-yl]pyrimidin-2-one is C=C[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-3,3-difluorooxolan-2-yl]pyrimidin-2-one?

The InChIKey is TVJVVUOKMYYEAN-DMBDEWFESA-N. The full InChI is InChI=1S/C33H45F2N3O4Si2/c1-10-32(23-40-44(31(5,6)7,24-17-13-11-14-18-24)25-19-15-12-16-20-25)27(42-43(8,9)30(2,3)4)33(34,35)28(41-32)38-22-21-26(36)37-29(38)39/h10-22,27-28H,1,23H2,2-9H3,(H2,36,37,39)/t27-,28-,32-/m1/s1.

What are the key properties of 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-3,3-difluorooxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-3,3-difluorooxolan-2-yl]pyrimidin-2-one has a molecular weight of 641.91 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-3,3-difluorooxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 175677908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).