N-[3-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide

C37H33FN6O6 — CID 135312780

About N-[3-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide

N-[3-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide (PubChem CID 135312780) has the molecular formula C37H33FN6O6 and a molecular weight of 676.71 g/mol. Its IUPAC name is N-[3-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide
• PubChem CID: 135312780
• Molecular Formula: C37H33FN6O6
• Molecular Weight: 676.71 g/mol
• Exact Mass: 676.24
• IUPAC Name: N-[3-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide
• SMILES: COc1ccc(C(OC[C@@H]2O[C@@H](n3nnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H33FN6O6/c1-47-27-17-13-25(14-18-27)37(24-11-7-4-8-12-24,26-15-19-28(48-2)20-16-26)49-21-29-32(45)30(38)36(50-29)44-34-31(42-43-44)33(39-22-40-34)41-35(46)23-9-5-3-6-10-23/h3-20,22,29-30,32,36,45H,21H2,1-2H3,(H,39,40,41,46)/t29-,30-,32+,36+/m0/s1
• InChIKey: WNVHABIJKVPLTQ-YHLBNOBUSA-N
• XLogP: 5.10
• TPSA: 142.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.71
LogP ≤ 5	5.10
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 N-[3-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide?

The IUPAC name of N-[3-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide (CID 135312780) is N-[3-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide.

What is the SMILES notation for N-[3-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide?

The canonical SMILES for N-[3-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide is COc1ccc(C(OC[C@@H]2O[C@@H](n3nnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[3-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide?

The InChIKey is WNVHABIJKVPLTQ-YHLBNOBUSA-N. The full InChI is InChI=1S/C37H33FN6O6/c1-47-27-17-13-25(14-18-27)37(24-11-7-4-8-12-24,26-15-19-28(48-2)20-16-26)49-21-29-32(45)30(38)36(50-29)44-34-31(42-43-44)33(39-22-40-34)41-35(46)23-9-5-3-6-10-23/h3-20,22,29-30,32,36,45H,21H2,1-2H3,(H,39,40,41,46)/t29-,30-,32+,36+/m0/s1.

What are the key properties of N-[3-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide?

N-[3-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide has a molecular weight of 676.71 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 135312780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).