4-amino-1-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-5-[(Z)-2-fluoroethenyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidin-2-one

C37H42F3N3O5Si — CID 169068303

About 4-amino-1-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-5-[(Z)-2-fluoroethenyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidin-2-one

4-amino-1-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-5-[(Z)-2-fluoroethenyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidin-2-one (PubChem CID 169068303) has the molecular formula C37H42F3N3O5Si and a molecular weight of 693.84 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-5-[(Z)-2-fluoroethenyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-5-[(Z)-2-fluoroethenyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidin-2-one
• PubChem CID: 169068303
• Molecular Formula: C37H42F3N3O5Si
• Molecular Weight: 693.84 g/mol
• Exact Mass: 693.28
• IUPAC Name: 4-amino-1-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-5-[(Z)-2-fluoroethenyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidin-2-one
• SMILES: COc1ccc(C(O[C@H]2[C@H](F)[C@H](n3cc(F)c(N)nc3=O)O[C@]2(/C=C\F)CO[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C37H42F3N3O5Si/c1-35(2,3)49(5,6)46-24-36(21-22-38)31(30(40)33(48-36)43-23-29(39)32(41)42-34(43)44)47-37(25-13-9-7-10-14-25,26-15-11-8-12-16-26)27-17-19-28(45-4)20-18-27/h7-23,30-31,33H,24H2,1-6H3,(H2,41,42,44)/b22-21-/t30-,31-,33+,36+/m0/s1
• InChIKey: HWMMDSUUZNSPJJ-MREONFHYSA-N
• XLogP: 7.46
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.84
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-5-[(Z)-2-fluoroethenyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-5-[(Z)-2-fluoroethenyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidin-2-one (CID 169068303) is 4-amino-1-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-5-[(Z)-2-fluoroethenyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-5-[(Z)-2-fluoroethenyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-5-[(Z)-2-fluoroethenyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidin-2-one is COc1ccc(C(O[C@H]2[C@H](F)[C@H](n3cc(F)c(N)nc3=O)O[C@]2(/C=C\F)CO[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-amino-1-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-5-[(Z)-2-fluoroethenyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidin-2-one?

The InChIKey is HWMMDSUUZNSPJJ-MREONFHYSA-N. The full InChI is InChI=1S/C37H42F3N3O5Si/c1-35(2,3)49(5,6)46-24-36(21-22-38)31(30(40)33(48-36)43-23-29(39)32(41)42-34(43)44)47-37(25-13-9-7-10-14-25,26-15-11-8-12-16-26)27-17-19-28(45-4)20-18-27/h7-23,30-31,33H,24H2,1-6H3,(H2,41,42,44)/b22-21-/t30-,31-,33+,36+/m0/s1.

What are the key properties of 4-amino-1-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-5-[(Z)-2-fluoroethenyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidin-2-one?

4-amino-1-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-5-[(Z)-2-fluoroethenyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidin-2-one has a molecular weight of 693.84 g/mol, XLogP of 7.46, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-5-[(Z)-2-fluoroethenyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidin-2-one is sourced from PubChem (CID 169068303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).