N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(4-tert-butylphenyl)methyl]benzamide

C49H49N5O6 — CID 54170183

About N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(4-tert-butylphenyl)methyl]benzamide

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(4-tert-butylphenyl)methyl]benzamide (PubChem CID 54170183) has the molecular formula C49H49N5O6 and a molecular weight of 803.96 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(4-tert-butylphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(4-tert-butylphenyl)methyl]benzamide
• PubChem CID: 54170183
• Molecular Formula: C49H49N5O6
• Molecular Weight: 803.96 g/mol
• Exact Mass: 803.37
• IUPAC Name: N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(4-tert-butylphenyl)methyl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N(Cc5ccc(C(C)(C)C)cc5)C(=O)c5ccccc5)ncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C49H49N5O6/c1-48(2,3)35-18-16-33(17-19-35)29-53(47(56)34-12-8-6-9-13-34)45-44-46(51-31-50-45)54(32-52-44)43-28-41(55)42(60-43)30-59-49(36-14-10-7-11-15-36,37-20-24-39(57-4)25-21-37)38-22-26-40(58-5)27-23-38/h6-27,31-32,41-43,55H,28-30H2,1-5H3/t41-,42+,43+/m0/s1
• InChIKey: OULURTMECJLPJQ-VDXPIPGDSA-N
• XLogP: 8.65
• TPSA: 121.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.96
LogP ≤ 5	8.65
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,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(4-tert-butylphenyl)methyl]benzamide?

The IUPAC name of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(4-tert-butylphenyl)methyl]benzamide (CID 54170183) is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(4-tert-butylphenyl)methyl]benzamide.

What is the SMILES notation for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(4-tert-butylphenyl)methyl]benzamide?

The canonical SMILES for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(4-tert-butylphenyl)methyl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N(Cc5ccc(C(C)(C)C)cc5)C(=O)c5ccccc5)ncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(4-tert-butylphenyl)methyl]benzamide?

The InChIKey is OULURTMECJLPJQ-VDXPIPGDSA-N. The full InChI is InChI=1S/C49H49N5O6/c1-48(2,3)35-18-16-33(17-19-35)29-53(47(56)34-12-8-6-9-13-34)45-44-46(51-31-50-45)54(32-52-44)43-28-41(55)42(60-43)30-59-49(36-14-10-7-11-15-36,37-20-24-39(57-4)25-21-37)38-22-26-40(58-5)27-23-38/h6-27,31-32,41-43,55H,28-30H2,1-5H3/t41-,42+,43+/m0/s1.

What are the key properties of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(4-tert-butylphenyl)methyl]benzamide?

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(4-tert-butylphenyl)methyl]benzamide has a molecular weight of 803.96 g/mol, XLogP of 8.65, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(4-tert-butylphenyl)methyl]benzamide is sourced from PubChem (CID 54170183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).