N-[9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]-6-[(4-methylphenyl)methoxy]purin-2-yl]-2-methylpropanamide

C57H60N6O4Si — CID 170719592

About N-[9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]-6-[(4-methylphenyl)methoxy]purin-2-yl]-2-methylpropanamide

N-[9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]-6-[(4-methylphenyl)methoxy]purin-2-yl]-2-methylpropanamide (PubChem CID 170719592) has the molecular formula C57H60N6O4Si and a molecular weight of 921.23 g/mol. Its IUPAC name is N-[9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]-6-[(4-methylphenyl)methoxy]purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]-6-[(4-methylphenyl)methoxy]purin-2-yl]-2-methylpropanamide
• PubChem CID: 170719592
• Molecular Formula: C57H60N6O4Si
• Molecular Weight: 921.23 g/mol
• Exact Mass: 920.44
• IUPAC Name: N-[9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]-6-[(4-methylphenyl)methoxy]purin-2-yl]-2-methylpropanamide
• SMILES: Cc1ccc(COc2nc(NC(=O)C(C)C)nc3c2ncn3[C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1
• InChI: InChI=1S/C57H60N6O4Si/c1-41(2)53(64)60-55-59-52-51(54(61-55)65-38-43-34-32-42(3)33-35-43)58-40-63(52)50-37-62(57(44-22-12-7-13-23-44,45-24-14-8-15-25-45)46-26-16-9-17-27-46)36-47(67-50)39-66-68(56(4,5)6,48-28-18-10-19-29-48)49-30-20-11-21-31-49/h7-35,40-41,47,50H,36-39H2,1-6H3,(H,59,60,61,64)/t47-,50+/m0/s1
• InChIKey: HWIKMQQCCVWZOF-FZZKXCPISA-N
• XLogP: 10.08
• TPSA: 103.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.23
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]-6-[(4-methylphenyl)methoxy]purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]-6-[(4-methylphenyl)methoxy]purin-2-yl]-2-methylpropanamide (CID 170719592) is N-[9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]-6-[(4-methylphenyl)methoxy]purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]-6-[(4-methylphenyl)methoxy]purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]-6-[(4-methylphenyl)methoxy]purin-2-yl]-2-methylpropanamide is Cc1ccc(COc2nc(NC(=O)C(C)C)nc3c2ncn3[C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1.

What is the InChIKey of N-[9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]-6-[(4-methylphenyl)methoxy]purin-2-yl]-2-methylpropanamide?

The InChIKey is HWIKMQQCCVWZOF-FZZKXCPISA-N. The full InChI is InChI=1S/C57H60N6O4Si/c1-41(2)53(64)60-55-59-52-51(54(61-55)65-38-43-34-32-42(3)33-35-43)58-40-63(52)50-37-62(57(44-22-12-7-13-23-44,45-24-14-8-15-25-45)46-26-16-9-17-27-46)36-47(67-50)39-66-68(56(4,5)6,48-28-18-10-19-29-48)49-30-20-11-21-31-49/h7-35,40-41,47,50H,36-39H2,1-6H3,(H,59,60,61,64)/t47-,50+/m0/s1.

What are the key properties of N-[9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]-6-[(4-methylphenyl)methoxy]purin-2-yl]-2-methylpropanamide?

N-[9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]-6-[(4-methylphenyl)methoxy]purin-2-yl]-2-methylpropanamide has a molecular weight of 921.23 g/mol, XLogP of 10.08, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]-6-[(4-methylphenyl)methoxy]purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 170719592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).