[(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate

C35H36N6O4SSi — CID 71763861

About [(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate

[(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate (PubChem CID 71763861) has the molecular formula C35H36N6O4SSi and a molecular weight of 664.86 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate
• PubChem CID: 71763861
• Molecular Formula: C35H36N6O4SSi
• Molecular Weight: 664.86 g/mol
• Exact Mass: 664.23
• IUPAC Name: [(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate
• SMILES: CC(C)(C)[Si](OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OC(=O)c2ccccc2)[C@H]1N=[N+]=[N-])(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H36N6O4SSi/c1-35(2,3)47(27-20-12-6-13-21-27,28-22-14-7-15-23-28)43-24-29-30(38-40-36)32(45-33(42)25-16-8-4-9-17-25)31(39-41-37)34(44-29)46-26-18-10-5-11-19-26/h4-23,29-32,34H,24H2,1-3H3/t29-,30+,31-,32+,34+/m1/s1
• InChIKey: ANTHSLGBQYSONS-HXFXIHAOSA-N
• XLogP: 7.66
• TPSA: 142.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.86
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate?

The IUPAC name of [(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate (CID 71763861) is [(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate.

What is the SMILES notation for [(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate?

The canonical SMILES for [(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate is CC(C)(C)[Si](OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OC(=O)c2ccccc2)[C@H]1N=[N+]=[N-])(c1ccccc1)c1ccccc1.

What is the InChIKey of [(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate?

The InChIKey is ANTHSLGBQYSONS-HXFXIHAOSA-N. The full InChI is InChI=1S/C35H36N6O4SSi/c1-35(2,3)47(27-20-12-6-13-21-27,28-22-14-7-15-23-28)43-24-29-30(38-40-36)32(45-33(42)25-16-8-4-9-17-25)31(39-41-37)34(44-29)46-26-18-10-5-11-19-26/h4-23,29-32,34H,24H2,1-3H3/t29-,30+,31-,32+,34+/m1/s1.

What are the key properties of [(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate?

[(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate has a molecular weight of 664.86 g/mol, XLogP of 7.66, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate is sourced from PubChem (CID 71763861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).