N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-ethoxyethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide

C33H44N6O4Si — CID 159236977

About N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-ethoxyethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide

N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-ethoxyethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide (PubChem CID 159236977) has the molecular formula C33H44N6O4Si and a molecular weight of 616.84 g/mol. Its IUPAC name is N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-ethoxyethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-ethoxyethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 159236977
• Molecular Formula: C33H44N6O4Si
• Molecular Weight: 616.84 g/mol
• Exact Mass: 616.32
• IUPAC Name: N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-ethoxyethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
• SMILES: CCO[C@H](C)OC1C[C@H](n2cnc3c(N=CN(C)C)ncnc32)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C33H44N6O4Si/c1-8-40-24(2)42-27-19-29(39-23-36-30-31(37-22-38(6)7)34-21-35-32(30)39)43-28(27)20-41-44(33(3,4)5,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h9-18,21-24,27-29H,8,19-20H2,1-7H3/t24-,27?,28+,29+/m0/s1
• InChIKey: SLIFRWTWQJYMOM-KPRNHTKVSA-N
• XLogP: 4.68
• TPSA: 96.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.84
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-ethoxyethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-ethoxyethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide (CID 159236977) is N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-ethoxyethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-ethoxyethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-ethoxyethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide is CCO[C@H](C)OC1C[C@H](n2cnc3c(N=CN(C)C)ncnc32)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-ethoxyethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide?

The InChIKey is SLIFRWTWQJYMOM-KPRNHTKVSA-N. The full InChI is InChI=1S/C33H44N6O4Si/c1-8-40-24(2)42-27-19-29(39-23-36-30-31(37-22-38(6)7)34-21-35-32(30)39)43-28(27)20-41-44(33(3,4)5,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h9-18,21-24,27-29H,8,19-20H2,1-7H3/t24-,27?,28+,29+/m0/s1.

What are the key properties of N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-ethoxyethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide?

N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-ethoxyethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide has a molecular weight of 616.84 g/mol, XLogP of 4.68, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-ethoxyethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 159236977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).