1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione

C53H51FN2O9 — CID 169068365

About 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione

1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 169068365) has the molecular formula C53H51FN2O9 and a molecular weight of 878.99 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
• PubChem CID: 169068365
• Molecular Formula: C53H51FN2O9
• Molecular Weight: 878.99 g/mol
• Exact Mass: 878.36
• IUPAC Name: 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
• SMILES: COc1ccc(Cn2c(=O)c(F)cn([C@H]3C[C@H](OCc4ccccc4)[C@](COCc4ccccc4)(COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O3)c2=O)cc1
• InChI: InChI=1S/C53H51FN2O9/c1-59-44-25-19-38(20-26-44)32-56-50(57)47(54)33-55(51(56)58)49-31-48(63-35-40-15-9-5-10-16-40)52(65-49,36-62-34-39-13-7-4-8-14-39)37-64-53(41-17-11-6-12-18-41,42-21-27-45(60-2)28-22-42)43-23-29-46(61-3)30-24-43/h4-30,33,48-49H,31-32,34-37H2,1-3H3/t48-,49+,52-/m0/s1
• InChIKey: QXMOKMJPTAUGGS-WNGPYERESA-N
• XLogP: 8.69
• TPSA: 108.61 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.99
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione (CID 169068365) is 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione is COc1ccc(Cn2c(=O)c(F)cn([C@H]3C[C@H](OCc4ccccc4)[C@](COCc4ccccc4)(COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O3)c2=O)cc1.

What is the InChIKey of 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?

The InChIKey is QXMOKMJPTAUGGS-WNGPYERESA-N. The full InChI is InChI=1S/C53H51FN2O9/c1-59-44-25-19-38(20-26-44)32-56-50(57)47(54)33-55(51(56)58)49-31-48(63-35-40-15-9-5-10-16-40)52(65-49,36-62-34-39-13-7-4-8-14-39)37-64-53(41-17-11-6-12-18-41,42-21-27-45(60-2)28-22-42)43-23-29-46(61-3)30-24-43/h4-30,33,48-49H,31-32,34-37H2,1-3H3/t48-,49+,52-/m0/s1.

What are the key properties of 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?

1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 878.99 g/mol, XLogP of 8.69, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 169068365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).