1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-4-[(4-methoxyphenyl)-diphenylmethoxy]pyrimidin-2-one

C30H28F2N2O6 — CID 66797415

About 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-4-[(4-methoxyphenyl)-diphenylmethoxy]pyrimidin-2-one

1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-4-[(4-methoxyphenyl)-diphenylmethoxy]pyrimidin-2-one (PubChem CID 66797415) has the molecular formula C30H28F2N2O6 and a molecular weight of 550.56 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-4-[(4-methoxyphenyl)-diphenylmethoxy]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-4-[(4-methoxyphenyl)-diphenylmethoxy]pyrimidin-2-one
• PubChem CID: 66797415
• Molecular Formula: C30H28F2N2O6
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.19
• IUPAC Name: 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-4-[(4-methoxyphenyl)-diphenylmethoxy]pyrimidin-2-one
• SMILES: COc1ccc(C(Oc2ccn([C@@H]3O[C@H](CO)[C@@](C)(O)C3(F)F)c(=O)n2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C30H28F2N2O6/c1-28(37)24(19-35)39-26(30(28,31)32)34-18-17-25(33-27(34)36)40-29(20-9-5-3-6-10-20,21-11-7-4-8-12-21)22-13-15-23(38-2)16-14-22/h3-18,24,26,35,37H,19H2,1-2H3/t24-,26-,28-/m1/s1
• InChIKey: AJDQKROKORJJTR-OROMBRFGSA-N
• XLogP: 3.90
• TPSA: 103.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-4-[(4-methoxyphenyl)-diphenylmethoxy]pyrimidin-2-one?

The IUPAC name of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-4-[(4-methoxyphenyl)-diphenylmethoxy]pyrimidin-2-one (CID 66797415) is 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-4-[(4-methoxyphenyl)-diphenylmethoxy]pyrimidin-2-one.

What is the SMILES notation for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-4-[(4-methoxyphenyl)-diphenylmethoxy]pyrimidin-2-one?

The canonical SMILES for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-4-[(4-methoxyphenyl)-diphenylmethoxy]pyrimidin-2-one is COc1ccc(C(Oc2ccn([C@@H]3O[C@H](CO)[C@@](C)(O)C3(F)F)c(=O)n2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-4-[(4-methoxyphenyl)-diphenylmethoxy]pyrimidin-2-one?

The InChIKey is AJDQKROKORJJTR-OROMBRFGSA-N. The full InChI is InChI=1S/C30H28F2N2O6/c1-28(37)24(19-35)39-26(30(28,31)32)34-18-17-25(33-27(34)36)40-29(20-9-5-3-6-10-20,21-11-7-4-8-12-21)22-13-15-23(38-2)16-14-22/h3-18,24,26,35,37H,19H2,1-2H3/t24-,26-,28-/m1/s1.

What are the key properties of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-4-[(4-methoxyphenyl)-diphenylmethoxy]pyrimidin-2-one?

1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-4-[(4-methoxyphenyl)-diphenylmethoxy]pyrimidin-2-one has a molecular weight of 550.56 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-4-[(4-methoxyphenyl)-diphenylmethoxy]pyrimidin-2-one is sourced from PubChem (CID 66797415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).