[(2S,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl] hypofluorite

C29H27F2N3O6 — CID 134359679

About [(2S,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl] hypofluorite

[(2S,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl] hypofluorite (PubChem CID 134359679) has the molecular formula C29H27F2N3O6 and a molecular weight of 551.55 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl] hypofluorite.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl] hypofluorite
• PubChem CID: 134359679
• Molecular Formula: C29H27F2N3O6
• Molecular Weight: 551.55 g/mol
• Exact Mass: 551.19
• IUPAC Name: [(2S,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl] hypofluorite
• SMILES: COc1ccc(C(Nc2ccn([C@@H]3O[C@@](CO)(OF)[C@@H](O)[C@H]3F)c(=O)n2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C29H27F2N3O6/c1-38-22-14-12-21(13-15-22)29(19-8-4-2-5-9-19,20-10-6-3-7-11-20)33-23-16-17-34(27(37)32-23)26-24(30)25(36)28(18-35,39-26)40-31/h2-17,24-26,35-36H,18H2,1H3,(H,32,33,37)/t24-,25+,26-,28+/m1/s1
• InChIKey: YLMNCPMFRKVNEJ-ASUDMDKOSA-N
• XLogP: 3.47
• TPSA: 115.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.55
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl] hypofluorite?

The IUPAC name of [(2S,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl] hypofluorite (CID 134359679) is [(2S,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl] hypofluorite.

What is the SMILES notation for [(2S,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl] hypofluorite?

The canonical SMILES for [(2S,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl] hypofluorite is COc1ccc(C(Nc2ccn([C@@H]3O[C@@](CO)(OF)[C@@H](O)[C@H]3F)c(=O)n2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [(2S,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl] hypofluorite?

The InChIKey is YLMNCPMFRKVNEJ-ASUDMDKOSA-N. The full InChI is InChI=1S/C29H27F2N3O6/c1-38-22-14-12-21(13-15-22)29(19-8-4-2-5-9-19,20-10-6-3-7-11-20)33-23-16-17-34(27(37)32-23)26-24(30)25(36)28(18-35,39-26)40-31/h2-17,24-26,35-36H,18H2,1H3,(H,32,33,37)/t24-,25+,26-,28+/m1/s1.

What are the key properties of [(2S,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl] hypofluorite?

[(2S,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl] hypofluorite has a molecular weight of 551.55 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl] hypofluorite is sourced from PubChem (CID 134359679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).