N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide

C37H32FN5O5 — CID 14805376

About N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 14805376) has the molecular formula C37H32FN5O5 and a molecular weight of 645.69 g/mol. Its IUPAC name is N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 14805376
• Molecular Formula: C37H32FN5O5
• Molecular Weight: 645.69 g/mol
• Exact Mass: 645.24
• IUPAC Name: N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O)[C@H]2F)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C37H32FN5O5/c1-46-28-19-17-27(18-20-28)37(25-13-7-3-8-14-25,26-15-9-4-10-16-26)47-21-29-30(38)32(44)36(48-29)43-23-41-31-33(39-22-40-34(31)43)42-35(45)24-11-5-2-6-12-24/h2-20,22-23,29-30,32,36,44H,21H2,1H3,(H,39,40,42,45)/t29-,30+,32-,36-/m1/s1
• InChIKey: KYPQJQMTVUTNRI-HZODXTMNSA-N
• XLogP: 5.69
• TPSA: 120.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.69
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
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 N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide (CID 14805376) is N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O)[C@H]2F)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is KYPQJQMTVUTNRI-HZODXTMNSA-N. The full InChI is InChI=1S/C37H32FN5O5/c1-46-28-19-17-27(18-20-28)37(25-13-7-3-8-14-25,26-15-9-4-10-16-26)47-21-29-30(38)32(44)36(48-29)43-23-41-31-33(39-22-40-34(31)43)42-35(45)24-11-5-2-6-12-24/h2-20,22-23,29-30,32,36,44H,21H2,1H3,(H,39,40,42,45)/t29-,30+,32-,36-/m1/s1.

What are the key properties of N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 645.69 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 14805376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).