N-[9-[(2R,3R,4R,5R)-5-[2-(2,3-dimethoxyphenyl)-1-hydroxy-2,2-diphenylethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide

C39H37N5O7 — CID 53249237

About N-[9-[(2R,3R,4R,5R)-5-[2-(2,3-dimethoxyphenyl)-1-hydroxy-2,2-diphenylethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-5-[2-(2,3-dimethoxyphenyl)-1-hydroxy-2,2-diphenylethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 53249237) has the molecular formula C39H37N5O7 and a molecular weight of 687.75 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-[2-(2,3-dimethoxyphenyl)-1-hydroxy-2,2-diphenylethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-5-[2-(2,3-dimethoxyphenyl)-1-hydroxy-2,2-diphenylethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 53249237
• Molecular Formula: C39H37N5O7
• Molecular Weight: 687.75 g/mol
• Exact Mass: 687.27
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-5-[2-(2,3-dimethoxyphenyl)-1-hydroxy-2,2-diphenylethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
• SMILES: COc1cccc(C(c2ccccc2)(c2ccccc2)C(O)[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OC)[C@@H]2O)c1OC
• InChI: InChI=1S/C39H37N5O7/c1-48-28-21-13-20-27(31(28)49-2)39(25-16-9-5-10-17-25,26-18-11-6-12-19-26)34(46)32-30(45)33(50-3)38(51-32)44-23-42-29-35(40-22-41-36(29)44)43-37(47)24-14-7-4-8-15-24/h4-23,30,32-34,38,45-46H,1-3H3,(H,40,41,43,47)/t30-,32+,33-,34?,38-/m1/s1
• InChIKey: VACQXUVGQLBRDW-GEUPBERBSA-N
• XLogP: 4.76
• TPSA: 150.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.75
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
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-[9-[(2R,3R,4R,5R)-5-[2-(2,3-dimethoxyphenyl)-1-hydroxy-2,2-diphenylethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[2-(2,3-dimethoxyphenyl)-1-hydroxy-2,2-diphenylethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (CID 53249237) is N-[9-[(2R,3R,4R,5R)-5-[2-(2,3-dimethoxyphenyl)-1-hydroxy-2,2-diphenylethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-[2-(2,3-dimethoxyphenyl)-1-hydroxy-2,2-diphenylethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-[2-(2,3-dimethoxyphenyl)-1-hydroxy-2,2-diphenylethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is COc1cccc(C(c2ccccc2)(c2ccccc2)C(O)[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OC)[C@@H]2O)c1OC.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-[2-(2,3-dimethoxyphenyl)-1-hydroxy-2,2-diphenylethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is VACQXUVGQLBRDW-GEUPBERBSA-N. The full InChI is InChI=1S/C39H37N5O7/c1-48-28-21-13-20-27(31(28)49-2)39(25-16-9-5-10-17-25,26-18-11-6-12-19-26)34(46)32-30(45)33(50-3)38(51-32)44-23-42-29-35(40-22-41-36(29)44)43-37(47)24-14-7-4-8-15-24/h4-23,30,32-34,38,45-46H,1-3H3,(H,40,41,43,47)/t30-,32+,33-,34?,38-/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-5-[2-(2,3-dimethoxyphenyl)-1-hydroxy-2,2-diphenylethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,3R,4R,5R)-5-[2-(2,3-dimethoxyphenyl)-1-hydroxy-2,2-diphenylethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 687.75 g/mol, XLogP of 4.76, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-5-[2-(2,3-dimethoxyphenyl)-1-hydroxy-2,2-diphenylethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 53249237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).