[(2R,3R,5R)-3-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl] dibutyl phosphate

C31H49FN3O7PSi — CID 176801479

About [(2R,3R,5R)-3-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl] dibutyl phosphate

[(2R,3R,5R)-3-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl] dibutyl phosphate (PubChem CID 176801479) has the molecular formula C31H49FN3O7PSi and a molecular weight of 653.81 g/mol. Its IUPAC name is [(2R,3R,5R)-3-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl] dibutyl phosphate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-3-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl] dibutyl phosphate
• PubChem CID: 176801479
• Molecular Formula: C31H49FN3O7PSi
• Molecular Weight: 653.81 g/mol
• Exact Mass: 653.31
• IUPAC Name: [(2R,3R,5R)-3-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl] dibutyl phosphate
• SMILES: CCCCOP(=O)(OCCCC)OC1[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H]1F
• InChI: InChI=1S/C31H49FN3O7PSi/c1-8-10-19-39-43(38,40-20-11-9-2)42-28-24(22-41-44(6,7)31(3,4)5)21-25(27(28)32)35-18-17-26(34-30(35)37)33-29(36)23-15-13-12-14-16-23/h12-18,24-25,27-28H,8-11,19-22H2,1-7H3,(H,33,34,36,37)/t24-,25-,27-,28?/m1/s1
• InChIKey: QCBRZHIIQOLTFX-AUTNKXAOSA-N
• XLogP: 7.54
• TPSA: 117.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.81
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-3-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl] dibutyl phosphate?

The IUPAC name of [(2R,3R,5R)-3-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl] dibutyl phosphate (CID 176801479) is [(2R,3R,5R)-3-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl] dibutyl phosphate.

What is the SMILES notation for [(2R,3R,5R)-3-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl] dibutyl phosphate?

The canonical SMILES for [(2R,3R,5R)-3-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl] dibutyl phosphate is CCCCOP(=O)(OCCCC)OC1[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H]1F.

What is the InChIKey of [(2R,3R,5R)-3-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl] dibutyl phosphate?

The InChIKey is QCBRZHIIQOLTFX-AUTNKXAOSA-N. The full InChI is InChI=1S/C31H49FN3O7PSi/c1-8-10-19-39-43(38,40-20-11-9-2)42-28-24(22-41-44(6,7)31(3,4)5)21-25(27(28)32)35-18-17-26(34-30(35)37)33-29(36)23-15-13-12-14-16-23/h12-18,24-25,27-28H,8-11,19-22H2,1-7H3,(H,33,34,36,37)/t24-,25-,27-,28?/m1/s1.

What are the key properties of [(2R,3R,5R)-3-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl] dibutyl phosphate?

[(2R,3R,5R)-3-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl] dibutyl phosphate has a molecular weight of 653.81 g/mol, XLogP of 7.54, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-3-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl] dibutyl phosphate is sourced from PubChem (CID 176801479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).