[2-acetamido-9-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dihydro-2-benzofuran-1-yl]purin-6-yl] N,N-diphenylcarbamate

C35H38N6O5Si — CID 11607084

About [2-acetamido-9-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dihydro-2-benzofuran-1-yl]purin-6-yl] N,N-diphenylcarbamate

[2-acetamido-9-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dihydro-2-benzofuran-1-yl]purin-6-yl] N,N-diphenylcarbamate (PubChem CID 11607084) has the molecular formula C35H38N6O5Si and a molecular weight of 650.81 g/mol. Its IUPAC name is [2-acetamido-9-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dihydro-2-benzofuran-1-yl]purin-6-yl] N,N-diphenylcarbamate.

Molecular Properties

• Compound Name: [2-acetamido-9-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dihydro-2-benzofuran-1-yl]purin-6-yl] N,N-diphenylcarbamate
• PubChem CID: 11607084
• Molecular Formula: C35H38N6O5Si
• Molecular Weight: 650.81 g/mol
• Exact Mass: 650.27
• IUPAC Name: [2-acetamido-9-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dihydro-2-benzofuran-1-yl]purin-6-yl] N,N-diphenylcarbamate
• SMILES: CC(=O)Nc1nc(OC(=O)N(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)c4ccccc43)c2n1
• InChI: InChI=1S/C35H38N6O5Si/c1-23(42)37-33-38-30-29(31(39-33)46-34(43)41(24-15-9-7-10-16-24)25-17-11-8-12-18-25)36-22-40(30)32-27-20-14-13-19-26(27)28(45-32)21-44-47(5,6)35(2,3)4/h7-20,22,28,32H,21H2,1-6H3,(H,37,38,39,42)/t28-,32-/m1/s1
• InChIKey: ICSSHNLOBASPKC-AKGWNBJDSA-N
• XLogP: 7.76
• TPSA: 120.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.81
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-acetamido-9-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dihydro-2-benzofuran-1-yl]purin-6-yl] N,N-diphenylcarbamate?

The IUPAC name of [2-acetamido-9-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dihydro-2-benzofuran-1-yl]purin-6-yl] N,N-diphenylcarbamate (CID 11607084) is [2-acetamido-9-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dihydro-2-benzofuran-1-yl]purin-6-yl] N,N-diphenylcarbamate.

What is the SMILES notation for [2-acetamido-9-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dihydro-2-benzofuran-1-yl]purin-6-yl] N,N-diphenylcarbamate?

The canonical SMILES for [2-acetamido-9-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dihydro-2-benzofuran-1-yl]purin-6-yl] N,N-diphenylcarbamate is CC(=O)Nc1nc(OC(=O)N(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)c4ccccc43)c2n1.

What is the InChIKey of [2-acetamido-9-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dihydro-2-benzofuran-1-yl]purin-6-yl] N,N-diphenylcarbamate?

The InChIKey is ICSSHNLOBASPKC-AKGWNBJDSA-N. The full InChI is InChI=1S/C35H38N6O5Si/c1-23(42)37-33-38-30-29(31(39-33)46-34(43)41(24-15-9-7-10-16-24)25-17-11-8-12-18-25)36-22-40(30)32-27-20-14-13-19-26(27)28(45-32)21-44-47(5,6)35(2,3)4/h7-20,22,28,32H,21H2,1-6H3,(H,37,38,39,42)/t28-,32-/m1/s1.

What are the key properties of [2-acetamido-9-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dihydro-2-benzofuran-1-yl]purin-6-yl] N,N-diphenylcarbamate?

[2-acetamido-9-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dihydro-2-benzofuran-1-yl]purin-6-yl] N,N-diphenylcarbamate has a molecular weight of 650.81 g/mol, XLogP of 7.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetamido-9-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dihydro-2-benzofuran-1-yl]purin-6-yl] N,N-diphenylcarbamate is sourced from PubChem (CID 11607084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).