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

C18H28N12O9 — CID 167267018

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

(2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5R)-5-[(1S,2S)-3,5-diazido-2-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol (PubChem CID 167267018) has the molecular formula C18H28N12O9 and a molecular weight of 556.50 g/mol. Its IUPAC name is (2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5R)-5-[(1S,2S)-3,5-diazido-2-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5R)-5-[(1S,2S)-3,5-diazido-2-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol
• PubChem CID: 167267018
• Molecular Formula: C18H28N12O9
• Molecular Weight: 556.50 g/mol
• Exact Mass: 556.21
• IUPAC Name: (2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5R)-5-[(1S,2S)-3,5-diazido-2-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)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]3CC(N=[N+]=[N-])CC(N=[N+]=[N-])[C@@H]3O)O[C@@H]2CCO)C(N=[N+]=[N-])[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C18H28N12O9/c19-27-23-5-10-13(33)14(34)11(26-30-22)17(38-10)39-16-8(1-2-31)36-18(15(16)35)37-9-4-6(24-28-20)3-7(12(9)32)25-29-21/h6-18,31-35H,1-5H2/t6?,7?,8-,9+,10+,11?,12+,13-,14-,15-,16-,17-,18+/m1/s1
• InChIKey: IADFHEGOWKBFHA-ARLGUFSYSA-N
• XLogP: 0.17
• TPSA: 333.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.50
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	5
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': '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,5R)-5-[(1S,2S)-3,5-diazido-2-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol?

The IUPAC name of (2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5R)-5-[(1S,2S)-3,5-diazido-2-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol (CID 167267018) is (2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5R)-5-[(1S,2S)-3,5-diazido-2-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)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,5R)-5-[(1S,2S)-3,5-diazido-2-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol?

The canonical SMILES for (2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5R)-5-[(1S,2S)-3,5-diazido-2-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)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]3CC(N=[N+]=[N-])CC(N=[N+]=[N-])[C@@H]3O)O[C@@H]2CCO)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,5R)-5-[(1S,2S)-3,5-diazido-2-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol?

The InChIKey is IADFHEGOWKBFHA-ARLGUFSYSA-N. The full InChI is InChI=1S/C18H28N12O9/c19-27-23-5-10-13(33)14(34)11(26-30-22)17(38-10)39-16-8(1-2-31)36-18(15(16)35)37-9-4-6(24-28-20)3-7(12(9)32)25-29-21/h6-18,31-35H,1-5H2/t6?,7?,8-,9+,10+,11?,12+,13-,14-,15-,16-,17-,18+/m1/s1.

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

(2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5R)-5-[(1S,2S)-3,5-diazido-2-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol has a molecular weight of 556.50 g/mol, XLogP of 0.17, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5R)-5-[(1S,2S)-3,5-diazido-2-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 167267018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).