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

C39H39FN2O9 — CID 169068519

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

1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 169068519) has the molecular formula C39H39FN2O9 and a molecular weight of 698.74 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-(hydroxymethyl)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-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
• PubChem CID: 169068519
• Molecular Formula: C39H39FN2O9
• Molecular Weight: 698.74 g/mol
• Exact Mass: 698.26
• IUPAC Name: 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-(hydroxymethyl)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](O)[C@](CO)(COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O3)c2=O)cc1
• InChI: InChI=1S/C39H39FN2O9/c1-47-30-15-9-26(10-16-30)22-42-36(45)33(40)23-41(37(42)46)35-21-34(44)38(24-43,51-35)25-50-39(27-7-5-4-6-8-27,28-11-17-31(48-2)18-12-28)29-13-19-32(49-3)20-14-29/h4-20,23,34-35,43-44H,21-22,24-25H2,1-3H3/t34-,35+,38-/m0/s1
• InChIKey: IXAZFQIGAOGEQH-OKMNAHNHSA-N
• XLogP: 4.24
• TPSA: 130.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.74
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
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-hydroxy-5-(hydroxymethyl)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-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione (CID 169068519) is 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-(hydroxymethyl)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-hydroxy-5-(hydroxymethyl)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-hydroxy-5-(hydroxymethyl)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](O)[C@](CO)(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-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?

The InChIKey is IXAZFQIGAOGEQH-OKMNAHNHSA-N. The full InChI is InChI=1S/C39H39FN2O9/c1-47-30-15-9-26(10-16-30)22-42-36(45)33(40)23-41(37(42)46)35-21-34(44)38(24-43,51-35)25-50-39(27-7-5-4-6-8-27,28-11-17-31(48-2)18-12-28)29-13-19-32(49-3)20-14-29/h4-20,23,34-35,43-44H,21-22,24-25H2,1-3H3/t34-,35+,38-/m0/s1.

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

1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 698.74 g/mol, XLogP of 4.24, 13 rotatable bonds, 2 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-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 169068519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).