1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one

C28H34FN3O3Si — CID 10839348

About 1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one

1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one (PubChem CID 10839348) has the molecular formula C28H34FN3O3Si and a molecular weight of 507.68 g/mol. Its IUPAC name is 1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one
• PubChem CID: 10839348
• Molecular Formula: C28H34FN3O3Si
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.24
• IUPAC Name: 1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one
• SMILES: CC(C)Nc1nc(=O)n([C@H]2C=C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1F
• InChI: InChI=1S/C28H34FN3O3Si/c1-20(2)30-26-24(29)18-32(27(33)31-26)25-17-16-21(35-25)19-34-36(28(3,4)5,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-18,20-21,25H,19H2,1-5H3,(H,30,31,33)/t21-,25+/m0/s1
• InChIKey: WPVMIKCZVGDGJO-SQJMNOBHSA-N
• XLogP: 4.23
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one?

The IUPAC name of 1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one (CID 10839348) is 1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one.

What is the SMILES notation for 1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one?

The canonical SMILES for 1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one is CC(C)Nc1nc(=O)n([C@H]2C=C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1F.

What is the InChIKey of 1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one?

The InChIKey is WPVMIKCZVGDGJO-SQJMNOBHSA-N. The full InChI is InChI=1S/C28H34FN3O3Si/c1-20(2)30-26-24(29)18-32(27(33)31-26)25-17-16-21(35-25)19-34-36(28(3,4)5,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-18,20-21,25H,19H2,1-5H3,(H,30,31,33)/t21-,25+/m0/s1.

What are the key properties of 1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one?

1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one has a molecular weight of 507.68 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-fluoro-4-(propan-2-ylamino)pyrimidin-2-one is sourced from PubChem (CID 10839348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).