[(3R,4R,5R,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-3-azido-6-methyl-5-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate

C79H85Cl3N8O14Si — CID 46201281

About [(3R,4R,5R,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-3-azido-6-methyl-5-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate

[(3R,4R,5R,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-3-azido-6-methyl-5-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 46201281) has the molecular formula C79H85Cl3N8O14Si and a molecular weight of 1505.04 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-3-azido-6-methyl-5-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

• Compound Name: [(3R,4R,5R,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-3-azido-6-methyl-5-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate
• PubChem CID: 46201281
• Molecular Formula: C79H85Cl3N8O14Si
• Molecular Weight: 1505.04 g/mol
• Exact Mass: 1502.50
• IUPAC Name: [(3R,4R,5R,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-3-azido-6-methyl-5-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate
• SMILES: [H]/N=C(/OC1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O[C@H]2O[C@H](C)[C@H](NC(=O)OCc3ccccc3)[C@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl
• InChI: InChI=1S/C79H85Cl3N8O14Si/c1-53-64(86-77(91)97-50-59-39-23-10-24-40-59)69(103-75-72(96-49-58-37-21-9-22-38-58)71(95-48-57-35-19-8-20-36-57)67(93-46-55-31-15-6-16-32-55)62(101-75)51-92-45-54-29-13-5-14-30-54)65(87-89-84)73(99-53)102-68-63(52-98-105(78(2,3)4,60-41-25-11-26-42-60)61-43-27-12-28-44-61)100-74(104-76(83)79(80,81)82)66(88-90-85)70(68)94-47-56-33-17-7-18-34-56/h5-44,53,62-75,83H,45-52H2,1-4H3,(H,86,91)/b83-76+/t53-,62-,63-,64+,65-,66-,67-,68+,69+,70-,71+,72-,73-,74?,75+/m1/s1
• InChIKey: KNTMHNWOROMPKN-TZEPTSAJSA-N
• XLogP: 15.10
• TPSA: 270.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1505.04
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-3-azido-6-methyl-5-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate?

The IUPAC name of [(3R,4R,5R,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-3-azido-6-methyl-5-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate (CID 46201281) is [(3R,4R,5R,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-3-azido-6-methyl-5-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate.

What is the SMILES notation for [(3R,4R,5R,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-3-azido-6-methyl-5-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate?

The canonical SMILES for [(3R,4R,5R,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-3-azido-6-methyl-5-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O[C@H]2O[C@H](C)[C@H](NC(=O)OCc3ccccc3)[C@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl.

What is the InChIKey of [(3R,4R,5R,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-3-azido-6-methyl-5-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate?

The InChIKey is KNTMHNWOROMPKN-TZEPTSAJSA-N. The full InChI is InChI=1S/C79H85Cl3N8O14Si/c1-53-64(86-77(91)97-50-59-39-23-10-24-40-59)69(103-75-72(96-49-58-37-21-9-22-38-58)71(95-48-57-35-19-8-20-36-57)67(93-46-55-31-15-6-16-32-55)62(101-75)51-92-45-54-29-13-5-14-30-54)65(87-89-84)73(99-53)102-68-63(52-98-105(78(2,3)4,60-41-25-11-26-42-60)61-43-27-12-28-44-61)100-74(104-76(83)79(80,81)82)66(88-90-85)70(68)94-47-56-33-17-7-18-34-56/h5-44,53,62-75,83H,45-52H2,1-4H3,(H,86,91)/b83-76+/t53-,62-,63-,64+,65-,66-,67-,68+,69+,70-,71+,72-,73-,74?,75+/m1/s1.

What are the key properties of [(3R,4R,5R,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-3-azido-6-methyl-5-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate?

[(3R,4R,5R,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-3-azido-6-methyl-5-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 1505.04 g/mol, XLogP of 15.10, 31 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-3-azido-6-methyl-5-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 46201281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).