benzyl N-[1-[5-azido-6-[4,6-diazido-2-[4-[3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate

C39H49FN16O13 — CID 166506760

About benzyl N-[1-[5-azido-6-[4,6-diazido-2-[4-[3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate

benzyl N-[1-[5-azido-6-[4,6-diazido-2-[4-[3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate (PubChem CID 166506760) has the molecular formula C39H49FN16O13 and a molecular weight of 968.92 g/mol. Its IUPAC name is benzyl N-[1-[5-azido-6-[4,6-diazido-2-[4-[3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[5-azido-6-[4,6-diazido-2-[4-[3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
• PubChem CID: 166506760
• Molecular Formula: C39H49FN16O13
• Molecular Weight: 968.92 g/mol
• Exact Mass: 968.36
• IUPAC Name: benzyl N-[1-[5-azido-6-[4,6-diazido-2-[4-[3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
• SMILES: [N-]=[N+]=NCC1OC(OC2C(CO)OC(OC3C(O)C(N=[N+]=[N-])CC(N=[N+]=[N-])C3OC3OC(C(CF)N(Cc4ccccc4)C(=O)OCc4ccccc4)CCC3N=[N+]=[N-])C2O)C(N=[N+]=[N-])C(O)C1O
• InChI: InChI=1S/C39H49FN16O13/c40-14-24(56(16-19-7-3-1-4-8-19)39(62)63-18-20-9-5-2-6-10-20)25-12-11-21(47-52-42)36(64-25)67-33-23(49-54-44)13-22(48-53-43)29(58)35(33)69-38-32(61)34(27(17-57)66-38)68-37-28(50-55-45)31(60)30(59)26(65-37)15-46-51-41/h1-10,21-38,57-61H,11-18H2
• InChIKey: GZBUUEOLDIVSKX-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 429.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.92
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[5-azido-6-[4,6-diazido-2-[4-[3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate?

The IUPAC name of benzyl N-[1-[5-azido-6-[4,6-diazido-2-[4-[3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate (CID 166506760) is benzyl N-[1-[5-azido-6-[4,6-diazido-2-[4-[3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate.

What is the SMILES notation for benzyl N-[1-[5-azido-6-[4,6-diazido-2-[4-[3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate?

The canonical SMILES for benzyl N-[1-[5-azido-6-[4,6-diazido-2-[4-[3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate is [N-]=[N+]=NCC1OC(OC2C(CO)OC(OC3C(O)C(N=[N+]=[N-])CC(N=[N+]=[N-])C3OC3OC(C(CF)N(Cc4ccccc4)C(=O)OCc4ccccc4)CCC3N=[N+]=[N-])C2O)C(N=[N+]=[N-])C(O)C1O.

What is the InChIKey of benzyl N-[1-[5-azido-6-[4,6-diazido-2-[4-[3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate?

The InChIKey is GZBUUEOLDIVSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49FN16O13/c40-14-24(56(16-19-7-3-1-4-8-19)39(62)63-18-20-9-5-2-6-10-20)25-12-11-21(47-52-42)36(64-25)67-33-23(49-54-44)13-22(48-53-43)29(58)35(33)69-38-32(61)34(27(17-57)66-38)68-37-28(50-55-45)31(60)30(59)26(65-37)15-46-51-41/h1-10,21-38,57-61H,11-18H2.

What are the key properties of benzyl N-[1-[5-azido-6-[4,6-diazido-2-[4-[3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate?

benzyl N-[1-[5-azido-6-[4,6-diazido-2-[4-[3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate has a molecular weight of 968.92 g/mol, XLogP of 4.14, 20 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[5-azido-6-[4,6-diazido-2-[4-[3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate is sourced from PubChem (CID 166506760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).