N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide

C57H49N5O6 — CID 10463457

About N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide (PubChem CID 10463457) has the molecular formula C57H49N5O6 and a molecular weight of 900.05 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
• PubChem CID: 10463457
• Molecular Formula: C57H49N5O6
• Molecular Weight: 900.05 g/mol
• Exact Mass: 899.37
• IUPAC Name: N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2COC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C57H49N5O6/c1-64-47-32-28-45(29-33-47)56(41-20-10-4-11-21-41,42-22-12-5-13-23-42)66-36-49-50(68-55(49)62-39-60-51-52(58-38-59-53(51)62)61-54(63)40-18-8-3-9-19-40)37-67-57(43-24-14-6-15-25-43,44-26-16-7-17-27-44)46-30-34-48(65-2)35-31-46/h3-35,38-39,49-50,55H,36-37H2,1-2H3,(H,58,59,61,63)/t49-,50-,55-/m1/s1
• InChIKey: UIRKVYKMIABTPC-ATGIGKTLSA-N
• XLogP: 10.63
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.05
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide (CID 10463457) is N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide.

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

The canonical SMILES for N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide is COc1ccc(C(OC[C@H]2[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2COC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is UIRKVYKMIABTPC-ATGIGKTLSA-N. The full InChI is InChI=1S/C57H49N5O6/c1-64-47-32-28-45(29-33-47)56(41-20-10-4-11-21-41,42-22-12-5-13-23-42)66-36-49-50(68-55(49)62-39-60-51-52(58-38-59-53(51)62)61-54(63)40-18-8-3-9-19-40)37-67-57(43-24-14-6-15-25-43,44-26-16-7-17-27-44)46-30-34-48(65-2)35-31-46/h3-35,38-39,49-50,55H,36-37H2,1-2H3,(H,58,59,61,63)/t49-,50-,55-/m1/s1.

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

N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide has a molecular weight of 900.05 g/mol, XLogP of 10.63, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 10463457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).