(2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,6S)-3,5-diazido-2-[(2R,5R,6R)-3-azido-6-(azidomethyl)-4,4-difluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol

C23H32F2N18O12 — CID 167266547

About (2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,6S)-3,5-diazido-2-[(2R,5R,6R)-3-azido-6-(azidomethyl)-4,4-difluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol

(2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,6S)-3,5-diazido-2-[(2R,5R,6R)-3-azido-6-(azidomethyl)-4,4-difluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (PubChem CID 167266547) has the molecular formula C23H32F2N18O12 and a molecular weight of 790.62 g/mol. Its IUPAC name is (2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,6S)-3,5-diazido-2-[(2R,5R,6R)-3-azido-6-(azidomethyl)-4,4-difluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,6S)-3,5-diazido-2-[(2R,5R,6R)-3-azido-6-(azidomethyl)-4,4-difluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
• PubChem CID: 167266547
• Molecular Formula: C23H32F2N18O12
• Molecular Weight: 790.62 g/mol
• Exact Mass: 790.24
• IUPAC Name: (2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,6S)-3,5-diazido-2-[(2R,5R,6R)-3-azido-6-(azidomethyl)-4,4-difluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
• SMILES: [N-]=[N+]=NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4O[C@H](CN=[N+]=[N-])[C@@H](O)C(F)(F)C4N=[N+]=[N-])C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@@H]3O)O[C@@H]2CO)C(N=[N+]=[N-])[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C23H32F2N18O12/c24-23(25)18(37-43-31)22(51-8(19(23)49)3-33-39-27)53-15-6(35-41-29)1-5(34-40-28)11(45)17(15)55-21-14(48)16(9(4-44)52-21)54-20-10(36-42-30)13(47)12(46)7(50-20)2-32-38-26/h5-22,44-49H,1-4H2/t5?,6?,7-,8+,9+,10?,11-,12+,13+,14+,15+,16+,17+,18?,19+,20+,21-,22+/m0/s1
• InChIKey: SEMZYPMNXANUEG-WYKYUXLLSA-N
• XLogP: 0.49
• TPSA: 469.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.62
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	6
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 (2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,6S)-3,5-diazido-2-[(2R,5R,6R)-3-azido-6-(azidomethyl)-4,4-difluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

The IUPAC name of (2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,6S)-3,5-diazido-2-[(2R,5R,6R)-3-azido-6-(azidomethyl)-4,4-difluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (CID 167266547) is (2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,6S)-3,5-diazido-2-[(2R,5R,6R)-3-azido-6-(azidomethyl)-4,4-difluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.

What is the SMILES notation for (2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,6S)-3,5-diazido-2-[(2R,5R,6R)-3-azido-6-(azidomethyl)-4,4-difluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

The canonical SMILES for (2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,6S)-3,5-diazido-2-[(2R,5R,6R)-3-azido-6-(azidomethyl)-4,4-difluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is [N-]=[N+]=NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4O[C@H](CN=[N+]=[N-])[C@@H](O)C(F)(F)C4N=[N+]=[N-])C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@@H]3O)O[C@@H]2CO)C(N=[N+]=[N-])[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,6S)-3,5-diazido-2-[(2R,5R,6R)-3-azido-6-(azidomethyl)-4,4-difluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

The InChIKey is SEMZYPMNXANUEG-WYKYUXLLSA-N. The full InChI is InChI=1S/C23H32F2N18O12/c24-23(25)18(37-43-31)22(51-8(19(23)49)3-33-39-27)53-15-6(35-41-29)1-5(34-40-28)11(45)17(15)55-21-14(48)16(9(4-44)52-21)54-20-10(36-42-30)13(47)12(46)7(50-20)2-32-38-26/h5-22,44-49H,1-4H2/t5?,6?,7-,8+,9+,10?,11-,12+,13+,14+,15+,16+,17+,18?,19+,20+,21-,22+/m0/s1.

What are the key properties of (2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,6S)-3,5-diazido-2-[(2R,5R,6R)-3-azido-6-(azidomethyl)-4,4-difluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

(2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,6S)-3,5-diazido-2-[(2R,5R,6R)-3-azido-6-(azidomethyl)-4,4-difluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol has a molecular weight of 790.62 g/mol, XLogP of 0.49, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,6S)-3,5-diazido-2-[(2R,5R,6R)-3-azido-6-(azidomethyl)-4,4-difluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 167266547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).