5-azido-2-(azidomethyl)-6-[5-[3,5-diazido-2-[6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol

C37H46FN15O13 — CID 139575408

About 5-azido-2-(azidomethyl)-6-[5-[3,5-diazido-2-[6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol

5-azido-2-(azidomethyl)-6-[5-[3,5-diazido-2-[6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (PubChem CID 139575408) has the molecular formula C37H46FN15O13 and a molecular weight of 927.86 g/mol. Its IUPAC name is 5-azido-2-(azidomethyl)-6-[5-[3,5-diazido-2-[6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.

Molecular Properties

• Compound Name: 5-azido-2-(azidomethyl)-6-[5-[3,5-diazido-2-[6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
• PubChem CID: 139575408
• Molecular Formula: C37H46FN15O13
• Molecular Weight: 927.86 g/mol
• Exact Mass: 927.34
• IUPAC Name: 5-azido-2-(azidomethyl)-6-[5-[3,5-diazido-2-[6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
• SMILES: [N-]=[N+]=NCC1OC(OC2C(CO)OC(OC3C(O)C(N=[N+]=[N-])CC(N=[N+]=[N-])C3OC3OC(CN=[N+]=[N-])C(OCc4ccccc4)C(F)C3OCc3ccccc3)C2O)C(N=[N+]=[N-])C(O)C1O
• InChI: InChI=1S/C37H46FN15O13/c38-24-31(59-15-17-7-3-1-4-8-17)22(13-45-50-40)62-37(33(24)60-16-18-9-5-2-6-10-18)64-30-20(47-52-42)11-19(46-51-41)26(55)34(30)66-36-29(58)32(23(14-54)63-36)65-35-25(48-53-43)28(57)27(56)21(61-35)12-44-49-39/h1-10,19-37,54-58H,11-16H2
• InChIKey: LZKWXXWKWYCZGV-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 418.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.86
LogP ≤ 5	3.32
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 5-azido-2-(azidomethyl)-6-[5-[3,5-diazido-2-[6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

The IUPAC name of 5-azido-2-(azidomethyl)-6-[5-[3,5-diazido-2-[6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (CID 139575408) is 5-azido-2-(azidomethyl)-6-[5-[3,5-diazido-2-[6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.

What is the SMILES notation for 5-azido-2-(azidomethyl)-6-[5-[3,5-diazido-2-[6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

The canonical SMILES for 5-azido-2-(azidomethyl)-6-[5-[3,5-diazido-2-[6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is [N-]=[N+]=NCC1OC(OC2C(CO)OC(OC3C(O)C(N=[N+]=[N-])CC(N=[N+]=[N-])C3OC3OC(CN=[N+]=[N-])C(OCc4ccccc4)C(F)C3OCc3ccccc3)C2O)C(N=[N+]=[N-])C(O)C1O.

What is the InChIKey of 5-azido-2-(azidomethyl)-6-[5-[3,5-diazido-2-[6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

The InChIKey is LZKWXXWKWYCZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46FN15O13/c38-24-31(59-15-17-7-3-1-4-8-17)22(13-45-50-40)62-37(33(24)60-16-18-9-5-2-6-10-18)64-30-20(47-52-42)11-19(46-51-41)26(55)34(30)66-36-29(58)32(23(14-54)63-36)65-35-25(48-53-43)28(57)27(56)21(61-35)12-44-49-39/h1-10,19-37,54-58H,11-16H2.

What are the key properties of 5-azido-2-(azidomethyl)-6-[5-[3,5-diazido-2-[6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

5-azido-2-(azidomethyl)-6-[5-[3,5-diazido-2-[6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol has a molecular weight of 927.86 g/mol, XLogP of 3.32, 20 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-azido-2-(azidomethyl)-6-[5-[3,5-diazido-2-[6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 139575408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).