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

C50H63N5O7Si2 — CID 163335547

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

N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 163335547) has the molecular formula C50H63N5O7Si2 and a molecular weight of 902.25 g/mol. Its IUPAC name is N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 163335547
• Molecular Formula: C50H63N5O7Si2
• Molecular Weight: 902.25 g/mol
• Exact Mass: 901.43
• IUPAC Name: N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C50H63N5O7Si2/c1-48(2,3)63(9,10)61-42-40(31-59-50(35-21-17-14-18-22-35,36-23-27-38(57-7)28-24-36)37-25-29-39(58-8)30-26-37)60-47(43(42)62-64(11,12)49(4,5)6)55-33-53-41-44(51-32-52-45(41)55)54-46(56)34-19-15-13-16-20-34/h13-30,32-33,40,42-43,47H,31H2,1-12H3,(H,51,52,54,56)/t40-,42-,43+,47-/m1/s1
• InChIKey: ORRGOXHOIQNRJM-XZGAKODLSA-N
• XLogP: 10.78
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.25
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide (CID 163335547) is N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide.

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

The canonical SMILES for N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is ORRGOXHOIQNRJM-XZGAKODLSA-N. The full InChI is InChI=1S/C50H63N5O7Si2/c1-48(2,3)63(9,10)61-42-40(31-59-50(35-21-17-14-18-22-35,36-23-27-38(57-7)28-24-36)37-25-29-39(58-8)30-26-37)60-47(43(42)62-64(11,12)49(4,5)6)55-33-53-41-44(51-32-52-45(41)55)54-46(56)34-19-15-13-16-20-34/h13-30,32-33,40,42-43,47H,31H2,1-12H3,(H,51,52,54,56)/t40-,42-,43+,47-/m1/s1.

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

N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 902.25 g/mol, XLogP of 10.78, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 163335547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).