[(4R,5R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5S)-4-hydroxy-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-methylpentanoate

C54H77N4O16PSi — CID 158865929

About [(4R,5R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5S)-4-hydroxy-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-methylpentanoate

[(4R,5R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5S)-4-hydroxy-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-methylpentanoate (PubChem CID 158865929) has the molecular formula C54H77N4O16PSi and a molecular weight of 1097.28 g/mol. Its IUPAC name is [(4R,5R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5S)-4-hydroxy-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-methylpentanoate.

Molecular Properties

• Compound Name: [(4R,5R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5S)-4-hydroxy-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-methylpentanoate
• PubChem CID: 158865929
• Molecular Formula: C54H77N4O16PSi
• Molecular Weight: 1097.28 g/mol
• Exact Mass: 1096.48
• IUPAC Name: [(4R,5R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5S)-4-hydroxy-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-methylpentanoate
• SMILES: CCC(=O)O[C@H](CC)CC(=O)NC1[C@H](OCC2OC(O[Si](C)(C)C(C)(C)C)C(N=[N+]=[N-])[C@@H](OC(=O)C[C@H](C)CC)[C@H]2OCc2ccccc2)OC(COCc2ccccc2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@@H]1O
• InChI: InChI=1S/C54H77N4O16PSi/c1-10-35(4)27-45(61)72-51-47(57-58-55)53(74-76(8,9)54(5,6)7)71-42(50(51)65-30-37-23-17-14-18-24-37)34-66-52-46(56-43(59)28-40(11-2)69-44(60)12-3)48(62)49(41(70-52)33-64-29-36-21-15-13-16-22-36)73-75(63)67-31-38-25-19-20-26-39(38)32-68-75/h13-26,35,40-42,46-53,62H,10-12,27-34H2,1-9H3,(H,56,59)/t35-,40-,41?,42?,46?,47?,48-,49-,50+,51-,52-,53?/m1/s1
• InChIKey: GACFUADXEOTQHE-RPZOIPJVSA-N
• XLogP: 9.51
• TPSA: 250.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.28
LogP ≤ 5	9.51
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': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5S)-4-hydroxy-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-methylpentanoate?

The IUPAC name of [(4R,5R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5S)-4-hydroxy-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-methylpentanoate (CID 158865929) is [(4R,5R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5S)-4-hydroxy-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-methylpentanoate.

What is the SMILES notation for [(4R,5R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5S)-4-hydroxy-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-methylpentanoate?

The canonical SMILES for [(4R,5R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5S)-4-hydroxy-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-methylpentanoate is CCC(=O)O[C@H](CC)CC(=O)NC1[C@H](OCC2OC(O[Si](C)(C)C(C)(C)C)C(N=[N+]=[N-])[C@@H](OC(=O)C[C@H](C)CC)[C@H]2OCc2ccccc2)OC(COCc2ccccc2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@@H]1O.

What is the InChIKey of [(4R,5R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5S)-4-hydroxy-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-methylpentanoate?

The InChIKey is GACFUADXEOTQHE-RPZOIPJVSA-N. The full InChI is InChI=1S/C54H77N4O16PSi/c1-10-35(4)27-45(61)72-51-47(57-58-55)53(74-76(8,9)54(5,6)7)71-42(50(51)65-30-37-23-17-14-18-24-37)34-66-52-46(56-43(59)28-40(11-2)69-44(60)12-3)48(62)49(41(70-52)33-64-29-36-21-15-13-16-22-36)73-75(63)67-31-38-25-19-20-26-39(38)32-68-75/h13-26,35,40-42,46-53,62H,10-12,27-34H2,1-9H3,(H,56,59)/t35-,40-,41?,42?,46?,47?,48-,49-,50+,51-,52-,53?/m1/s1.

What are the key properties of [(4R,5R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5S)-4-hydroxy-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-methylpentanoate?

[(4R,5R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5S)-4-hydroxy-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-methylpentanoate has a molecular weight of 1097.28 g/mol, XLogP of 9.51, 25 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5S)-4-hydroxy-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-methylpentanoate is sourced from PubChem (CID 158865929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).