4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol

C19H23FN12O5 — CID 167266386

About 4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol

4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol (PubChem CID 167266386) has the molecular formula C19H23FN12O5 and a molecular weight of 518.47 g/mol. Its IUPAC name is 4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol.

Molecular Properties

• Compound Name: 4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol
• PubChem CID: 167266386
• Molecular Formula: C19H23FN12O5
• Molecular Weight: 518.47 g/mol
• Exact Mass: 518.19
• IUPAC Name: 4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol
• SMILES: [N-]=[N+]=NCC1OC(OC2C(N=[N+]=[N-])CC(N=[N+]=[N-])C(O)C2O)C(N=[N+]=[N-])C(F)C1OCc1ccccc1
• InChI: InChI=1S/C19H23FN12O5/c20-13-14(28-32-24)19(37-17-11(27-31-23)6-10(26-30-22)15(33)16(17)34)36-12(7-25-29-21)18(13)35-8-9-4-2-1-3-5-9/h1-5,10-19,33-34H,6-8H2
• InChIKey: QVESLOCKDBHYQA-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 263.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.47
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol?

The IUPAC name of 4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol (CID 167266386) is 4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol.

What is the SMILES notation for 4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol?

The canonical SMILES for 4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol is [N-]=[N+]=NCC1OC(OC2C(N=[N+]=[N-])CC(N=[N+]=[N-])C(O)C2O)C(N=[N+]=[N-])C(F)C1OCc1ccccc1.

What is the InChIKey of 4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol?

The InChIKey is QVESLOCKDBHYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN12O5/c20-13-14(28-32-24)19(37-17-11(27-31-23)6-10(26-30-22)15(33)16(17)34)36-12(7-25-29-21)18(13)35-8-9-4-2-1-3-5-9/h1-5,10-19,33-34H,6-8H2.

What are the key properties of 4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol?

4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol has a molecular weight of 518.47 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol is sourced from PubChem (CID 167266386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).