N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]purin-6-yl]benzamide

C49H61N5O6Si2 — CID 154415720

About N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 154415720) has the molecular formula C49H61N5O6Si2 and a molecular weight of 872.23 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 154415720
• Molecular Formula: C49H61N5O6Si2
• Molecular Weight: 872.23 g/mol
• Exact Mass: 871.42
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]purin-6-yl]benzamide
• SMILES: COc1cccc(C(c2ccccc2)(c2ccccc2)[C@@]2(n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)c1
• InChI: InChI=1S/C49H61N5O6Si2/c1-46(2,3)61(8,9)59-41-39(31-55)58-49(42(41)60-62(10,11)47(4,5)6,54-33-52-40-43(50-32-51-44(40)54)53-45(56)34-22-15-12-16-23-34)48(35-24-17-13-18-25-35,36-26-19-14-20-27-36)37-28-21-29-38(30-37)57-7/h12-30,32-33,39,41-42,55H,31H2,1-11H3,(H,50,51,53,56)/t39-,41-,42-,49+/m1/s1
• InChIKey: GAESWGRXDGRBJY-IQBYBCMISA-N
• XLogP: 9.95
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.23
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]purin-6-yl]benzamide (CID 154415720) is N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]purin-6-yl]benzamide is COc1cccc(C(c2ccccc2)(c2ccccc2)[C@@]2(n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)c1.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is GAESWGRXDGRBJY-IQBYBCMISA-N. The full InChI is InChI=1S/C49H61N5O6Si2/c1-46(2,3)61(8,9)59-41-39(31-55)58-49(42(41)60-62(10,11)47(4,5)6,54-33-52-40-43(50-32-51-44(40)54)53-45(56)34-22-15-12-16-23-34)48(35-24-17-13-18-25-35,36-26-19-14-20-27-36)37-28-21-29-38(30-37)57-7/h12-30,32-33,39,41-42,55H,31H2,1-11H3,(H,50,51,53,56)/t39-,41-,42-,49+/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 872.23 g/mol, XLogP of 9.95, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 154415720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).