[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate

C48H46N6O8 — CID 4979330

About [9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate

[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate (PubChem CID 4979330) has the molecular formula C48H46N6O8 and a molecular weight of 834.93 g/mol. Its IUPAC name is [9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate.

Molecular Properties

• Compound Name: [9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
• PubChem CID: 4979330
• Molecular Formula: C48H46N6O8
• Molecular Weight: 834.93 g/mol
• Exact Mass: 834.34
• IUPAC Name: [9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
• SMILES: COc1ccc(C(OCC2OC(n3cnc4c(OC(=O)N(c5ccccc5)c5ccccc5)nc(NC(=O)C(C)C)nc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C48H46N6O8/c1-31(2)44(56)51-46-50-43-42(45(52-46)62-47(57)54(35-16-10-6-11-17-35)36-18-12-7-13-19-36)49-30-53(43)41-28-39(55)40(61-41)29-60-48(32-14-8-5-9-15-32,33-20-24-37(58-3)25-21-33)34-22-26-38(59-4)27-23-34/h5-27,30-31,39-41,55H,28-29H2,1-4H3,(H,50,51,52,56)
• InChIKey: GZVCYLPLBHGGSQ-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 159.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.93
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
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 [9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate?

The IUPAC name of [9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate (CID 4979330) is [9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate.

What is the SMILES notation for [9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate?

The canonical SMILES for [9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate is COc1ccc(C(OCC2OC(n3cnc4c(OC(=O)N(c5ccccc5)c5ccccc5)nc(NC(=O)C(C)C)nc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate?

The InChIKey is GZVCYLPLBHGGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N6O8/c1-31(2)44(56)51-46-50-43-42(45(52-46)62-47(57)54(35-16-10-6-11-17-35)36-18-12-7-13-19-36)49-30-53(43)41-28-39(55)40(61-41)29-60-48(32-14-8-5-9-15-32,33-20-24-37(58-3)25-21-33)34-22-26-38(59-4)27-23-34/h5-27,30-31,39-41,55H,28-29H2,1-4H3,(H,50,51,52,56).

What are the key properties of [9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate?

[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate has a molecular weight of 834.93 g/mol, XLogP of 8.43, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate is sourced from PubChem (CID 4979330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).