[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate

C56H53FN4O11S — CID 132567065

About [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate

[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate (PubChem CID 132567065) has the molecular formula C56H53FN4O11S and a molecular weight of 1009.12 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate
• PubChem CID: 132567065
• Molecular Formula: C56H53FN4O11S
• Molecular Weight: 1009.12 g/mol
• Exact Mass: 1008.34
• IUPAC Name: [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@@H](COCc2ccccc2)O[C@@H](Sc2ccc(F)cc2)[C@@H]1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C56H53FN4O11S/c1-36(62)69-52-48(61-53(63)43-24-14-15-25-44(43)54(61)64)56(73-42-28-26-41(57)27-29-42)71-46(35-66-31-38-18-8-3-9-19-38)50(52)72-55-47(59-60-58)51(68-33-40-22-12-5-13-23-40)49(67-32-39-20-10-4-11-21-39)45(70-55)34-65-30-37-16-6-2-7-17-37/h2-29,45-52,55-56H,30-35H2,1H3/t45-,46-,47-,48-,49-,50-,51-,52-,55+,56+/m1/s1
• InChIKey: AGOGWARTJFLQJX-AMQOTDJYSA-N
• XLogP: 9.63
• TPSA: 177.05 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.12
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate?

The IUPAC name of [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate (CID 132567065) is [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate.

What is the SMILES notation for [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate?

The canonical SMILES for [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate is CC(=O)O[C@H]1[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@@H](COCc2ccccc2)O[C@@H](Sc2ccc(F)cc2)[C@@H]1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate?

The InChIKey is AGOGWARTJFLQJX-AMQOTDJYSA-N. The full InChI is InChI=1S/C56H53FN4O11S/c1-36(62)69-52-48(61-53(63)43-24-14-15-25-44(43)54(61)64)56(73-42-28-26-41(57)27-29-42)71-46(35-66-31-38-18-8-3-9-19-38)50(52)72-55-47(59-60-58)51(68-33-40-22-12-5-13-23-40)49(67-32-39-20-10-4-11-21-39)45(70-55)34-65-30-37-16-6-2-7-17-37/h2-29,45-52,55-56H,30-35H2,1H3/t45-,46-,47-,48-,49-,50-,51-,52-,55+,56+/m1/s1.

What are the key properties of [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate?

[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate has a molecular weight of 1009.12 g/mol, XLogP of 9.63, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 132567065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).