2-[(2R,3R,4R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C12H21N3O10 — CID 170170074

About 2-[(2R,3R,4R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(2R,3R,4R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 170170074) has the molecular formula C12H21N3O10 and a molecular weight of 367.31 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[(2R,3R,4R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 170170074
• Molecular Formula: C12H21N3O10
• Molecular Weight: 367.31 g/mol
• Exact Mass: 367.12
• IUPAC Name: 2-[(2R,3R,4R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: [N-]=[N+]=N[C@H]1[C@@H](O)[C@@H](OC2OC(CO)C(O)C(O)C2O)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C12H21N3O10/c13-15-14-5-6(18)3(1-16)23-11(8(5)20)25-12-10(22)9(21)7(19)4(2-17)24-12/h3-12,16-22H,1-2H2/t3-,4?,5-,6-,7?,8-,9?,10?,11-,12?/m1/s1
• InChIKey: YAHYCDYNXMXBGA-FXHBAWQJSA-N
• XLogP: -4.08
• TPSA: 218.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	367.31
LogP ≤ 5	-4.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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 2-[(2R,3R,4R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[(2R,3R,4R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 170170074) is 2-[(2R,3R,4R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[(2R,3R,4R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[(2R,3R,4R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is [N-]=[N+]=N[C@H]1[C@@H](O)[C@@H](OC2OC(CO)C(O)C(O)C2O)O[C@H](CO)[C@H]1O.

What is the InChIKey of 2-[(2R,3R,4R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is YAHYCDYNXMXBGA-FXHBAWQJSA-N. The full InChI is InChI=1S/C12H21N3O10/c13-15-14-5-6(18)3(1-16)23-11(8(5)20)25-12-10(22)9(21)7(19)4(2-17)24-12/h3-12,16-22H,1-2H2/t3-,4?,5-,6-,7?,8-,9?,10?,11-,12?/m1/s1.

What are the key properties of 2-[(2R,3R,4R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[(2R,3R,4R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 367.31 g/mol, XLogP of -4.08, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 170170074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).