(3S,4R,6S)-5-azido-6-[(1R,3R,4R)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol

C12H19N9O7 — CID 126675808

About (3S,4R,6S)-5-azido-6-[(1R,3R,4R)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol

(3S,4R,6S)-5-azido-6-[(1R,3R,4R)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 126675808) has the molecular formula C12H19N9O7 and a molecular weight of 401.34 g/mol. Its IUPAC name is (3S,4R,6S)-5-azido-6-[(1R,3R,4R)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (3S,4R,6S)-5-azido-6-[(1R,3R,4R)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
• PubChem CID: 126675808
• Molecular Formula: C12H19N9O7
• Molecular Weight: 401.34 g/mol
• Exact Mass: 401.14
• IUPAC Name: (3S,4R,6S)-5-azido-6-[(1R,3R,4R)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
• SMILES: [N-]=[N+]=NC1C[C@@H](N=[N+]=[N-])[C@@H](O)C(O)[C@@H]1O[C@H]1OC(CO)[C@@H](O)[C@H](O)C1N=[N+]=[N-]
• InChI: InChI=1S/C12H19N9O7/c13-19-16-3-1-4(17-20-14)11(10(26)7(3)23)28-12-6(18-21-15)9(25)8(24)5(2-22)27-12/h3-12,22-26H,1-2H2/t3-,4?,5?,6?,7-,8-,9-,10?,11-,12-/m1/s1
• InChIKey: PQEDVZQKOFIVHS-VBIWYXJQSA-N
• XLogP: -1.03
• TPSA: 265.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.34
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 (3S,4R,6S)-5-azido-6-[(1R,3R,4R)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?

The IUPAC name of (3S,4R,6S)-5-azido-6-[(1R,3R,4R)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol (CID 126675808) is (3S,4R,6S)-5-azido-6-[(1R,3R,4R)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol.

What is the SMILES notation for (3S,4R,6S)-5-azido-6-[(1R,3R,4R)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?

The canonical SMILES for (3S,4R,6S)-5-azido-6-[(1R,3R,4R)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol is [N-]=[N+]=NC1C[C@@H](N=[N+]=[N-])[C@@H](O)C(O)[C@@H]1O[C@H]1OC(CO)[C@@H](O)[C@H](O)C1N=[N+]=[N-].

What is the InChIKey of (3S,4R,6S)-5-azido-6-[(1R,3R,4R)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?

The InChIKey is PQEDVZQKOFIVHS-VBIWYXJQSA-N. The full InChI is InChI=1S/C12H19N9O7/c13-19-16-3-1-4(17-20-14)11(10(26)7(3)23)28-12-6(18-21-15)9(25)8(24)5(2-22)27-12/h3-12,22-26H,1-2H2/t3-,4?,5?,6?,7-,8-,9-,10?,11-,12-/m1/s1.

What are the key properties of (3S,4R,6S)-5-azido-6-[(1R,3R,4R)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?

(3S,4R,6S)-5-azido-6-[(1R,3R,4R)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 401.34 g/mol, XLogP of -1.03, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6S)-5-azido-6-[(1R,3R,4R)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 126675808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).