N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-7-(6,6,6-trifluoro-5-oxohex-1-ynyl)purin-9-ium-6-yl]-N,N-dimethylmethanimidamide

C38H46F3N6O4S2Si+ — CID 159165862

About N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-7-(6,6,6-trifluoro-5-oxohex-1-ynyl)purin-9-ium-6-yl]-N,N-dimethylmethanimidamide

N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-7-(6,6,6-trifluoro-5-oxohex-1-ynyl)purin-9-ium-6-yl]-N,N-dimethylmethanimidamide (PubChem CID 159165862) has the molecular formula C38H46F3N6O4S2Si+ and a molecular weight of 800.04 g/mol. Its IUPAC name is N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-7-(6,6,6-trifluoro-5-oxohex-1-ynyl)purin-9-ium-6-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-7-(6,6,6-trifluoro-5-oxohex-1-ynyl)purin-9-ium-6-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 159165862
• Molecular Formula: C38H46F3N6O4S2Si+
• Molecular Weight: 800.04 g/mol
• Exact Mass: 799.27
• IUPAC Name: N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-7-(6,6,6-trifluoro-5-oxohex-1-ynyl)purin-9-ium-6-yl]-N,N-dimethylmethanimidamide
• SMILES: CSS[C@@H](C)OC1C[C@H]([n+]2cn(C#CCCC(=O)C(F)(F)F)c3c(N=CN(C)C)ncnc32)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C38H46F3N6O4S2Si/c1-27(53-52-7)50-30-22-33(51-31(30)23-49-54(37(2,3)4,28-16-10-8-11-17-28)29-18-12-9-13-19-29)47-26-46(21-15-14-20-32(48)38(39,40)41)34-35(44-25-45(5)6)42-24-43-36(34)47/h8-13,16-19,24-27,30-31,33H,14,20,22-23H2,1-7H3/q+1/t27-,30?,31+,33+/m0/s1
• InChIKey: VXMUZCLJTXSYKX-ZPMQQPICSA-N
• XLogP: 6.27
• TPSA: 94.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.04
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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-(methyldisulfanyl)ethoxy]oxolan-2-yl]-7-(6,6,6-trifluoro-5-oxohex-1-ynyl)purin-9-ium-6-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-7-(6,6,6-trifluoro-5-oxohex-1-ynyl)purin-9-ium-6-yl]-N,N-dimethylmethanimidamide (CID 159165862) is N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-7-(6,6,6-trifluoro-5-oxohex-1-ynyl)purin-9-ium-6-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-7-(6,6,6-trifluoro-5-oxohex-1-ynyl)purin-9-ium-6-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-7-(6,6,6-trifluoro-5-oxohex-1-ynyl)purin-9-ium-6-yl]-N,N-dimethylmethanimidamide is CSS[C@@H](C)OC1C[C@H]([n+]2cn(C#CCCC(=O)C(F)(F)F)c3c(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-(methyldisulfanyl)ethoxy]oxolan-2-yl]-7-(6,6,6-trifluoro-5-oxohex-1-ynyl)purin-9-ium-6-yl]-N,N-dimethylmethanimidamide?

The InChIKey is VXMUZCLJTXSYKX-ZPMQQPICSA-N. The full InChI is InChI=1S/C38H46F3N6O4S2Si/c1-27(53-52-7)50-30-22-33(51-31(30)23-49-54(37(2,3)4,28-16-10-8-11-17-28)29-18-12-9-13-19-29)47-26-46(21-15-14-20-32(48)38(39,40)41)34-35(44-25-45(5)6)42-24-43-36(34)47/h8-13,16-19,24-27,30-31,33H,14,20,22-23H2,1-7H3/q+1/t27-,30?,31+,33+/m0/s1.

What are the key properties of N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-7-(6,6,6-trifluoro-5-oxohex-1-ynyl)purin-9-ium-6-yl]-N,N-dimethylmethanimidamide?

N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-7-(6,6,6-trifluoro-5-oxohex-1-ynyl)purin-9-ium-6-yl]-N,N-dimethylmethanimidamide has a molecular weight of 800.04 g/mol, XLogP of 6.27, 14 rotatable bonds, 0 hydrogen bond donors, and 10 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-(methyldisulfanyl)ethoxy]oxolan-2-yl]-7-(6,6,6-trifluoro-5-oxohex-1-ynyl)purin-9-ium-6-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 159165862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).