[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate

C45H40N6O8 — CID 66842606

About [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate

[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate (PubChem CID 66842606) has the molecular formula C45H40N6O8 and a molecular weight of 792.85 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate
• PubChem CID: 66842606
• Molecular Formula: C45H40N6O8
• Molecular Weight: 792.85 g/mol
• Exact Mass: 792.29
• IUPAC Name: [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OC(=O)Nc3ccccc3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C45H40N6O8/c1-55-34-22-18-31(19-23-34)45(30-14-8-4-9-15-30,32-20-24-35(56-2)25-21-32)57-26-36-38(52)39(59-44(54)49-33-16-10-5-11-17-33)43(58-36)51-28-48-37-40(46-27-47-41(37)51)50-42(53)29-12-6-3-7-13-29/h3-25,27-28,36,38-39,43,52H,26H2,1-2H3,(H,49,54)(H,46,47,50,53)/t36-,38-,39-,43-/m1/s1
• InChIKey: ZGXJELSOKWOWEY-WGHXVSNRSA-N
• XLogP: 6.98
• TPSA: 168.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.85
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate?

The IUPAC name of [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate (CID 66842606) is [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate?

The canonical SMILES for [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OC(=O)Nc3ccccc3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate?

The InChIKey is ZGXJELSOKWOWEY-WGHXVSNRSA-N. The full InChI is InChI=1S/C45H40N6O8/c1-55-34-22-18-31(19-23-34)45(30-14-8-4-9-15-30,32-20-24-35(56-2)25-21-32)57-26-36-38(52)39(59-44(54)49-33-16-10-5-11-17-33)43(58-36)51-28-48-37-40(46-27-47-41(37)51)50-42(53)29-12-6-3-7-13-29/h3-25,27-28,36,38-39,43,52H,26H2,1-2H3,(H,49,54)(H,46,47,50,53)/t36-,38-,39-,43-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate?

[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate has a molecular weight of 792.85 g/mol, XLogP of 6.98, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate is sourced from PubChem (CID 66842606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).