(2R,3S,4S,5R)-3-azidooxy-2,4,5,6-tetrahydroxyhexanal

C6H11N3O6 — CID 87504241

IUPAC(2R,3S,4S,5R)-3-azidooxy-2,4,5,6-tetrahydroxyhexanal
SMILES[N-]=[N+]=NO[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)C=O
InChIInChI=1S/C6H11N3O6/c7-8-9-15-6(4(13)2-11)5(14)3(12)1-10/h2-6,10,12-14H,1H2/t3-,4+,5+,6-/m1/s1
InChIKeyHLLJJKZCXUXFGU-DPYQTVNSSA-N
MW221.17 g/mol
LogP-2.13
Rot. Bonds7

About (2R,3S,4S,5R)-3-azidooxy-2,4,5,6-tetrahydroxyhexanal

(2R,3S,4S,5R)-3-azidooxy-2,4,5,6-tetrahydroxyhexanal (PubChem CID 87504241) has the molecular formula C6H11N3O6 and a molecular weight of 221.17 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-azidooxy-2,4,5,6-tetrahydroxyhexanal.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-azidooxy-2,4,5,6-tetrahydroxyhexanal
PubChem CID87504241
Molecular FormulaC6H11N3O6
Molecular Weight221.17 g/mol
Exact Mass221.06
IUPAC Name(2R,3S,4S,5R)-3-azidooxy-2,4,5,6-tetrahydroxyhexanal
SMILES[N-]=[N+]=NO[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)C=O
InChIInChI=1S/C6H11N3O6/c7-8-9-15-6(4(13)2-11)5(14)3(12)1-10/h2-6,10,12-14H,1H2/t3-,4+,5+,6-/m1/s1
InChIKeyHLLJJKZCXUXFGU-DPYQTVNSSA-N
XLogP-2.13
TPSA155.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 5-2.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3S,4S,5R)-3-azidooxy-2,4,5,6-tetrahydroxyhexanal with MolForge

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Related Compounds

(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal
CID 135149067
CID 87344768
CID 87344768
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2-methylpropan-2-yl)oxy]hexanal
CID 118394063
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 139557023
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240
(2S,3S,4R)-2,3,4,5-tetrahydroxy(113C)pentanal
CID 131883808
(2R,3R,4R)-2,3,4,5-tetrahydroxy(2,3,4,5-13C4)pentanal
CID 87229143
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 5311110
(2S,3S,4S)-2,3,4,5-tetrahydroxy(1,2,3,4,5-13C5)pentanal
CID 155903800
(2R,3R,4R)-2,3,4,5-tetrahydroxy(1,2-13C2)pentanal
CID 101262553
2-azido-3,4,5,6-tetrahydroxyhexanal
CID 22327929
(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate
CID 146158842

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-azidooxy-2,4,5,6-tetrahydroxyhexanal?
The IUPAC name of (2R,3S,4S,5R)-3-azidooxy-2,4,5,6-tetrahydroxyhexanal (CID 87504241) is (2R,3S,4S,5R)-3-azidooxy-2,4,5,6-tetrahydroxyhexanal.
What is the SMILES notation for (2R,3S,4S,5R)-3-azidooxy-2,4,5,6-tetrahydroxyhexanal?
The canonical SMILES for (2R,3S,4S,5R)-3-azidooxy-2,4,5,6-tetrahydroxyhexanal is [N-]=[N+]=NO[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)C=O.
What is the InChIKey of (2R,3S,4S,5R)-3-azidooxy-2,4,5,6-tetrahydroxyhexanal?
The InChIKey is HLLJJKZCXUXFGU-DPYQTVNSSA-N. The full InChI is InChI=1S/C6H11N3O6/c7-8-9-15-6(4(13)2-11)5(14)3(12)1-10/h2-6,10,12-14H,1H2/t3-,4+,5+,6-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-3-azidooxy-2,4,5,6-tetrahydroxyhexanal?
(2R,3S,4S,5R)-3-azidooxy-2,4,5,6-tetrahydroxyhexanal has a molecular weight of 221.17 g/mol, XLogP of -2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-azidooxy-2,4,5,6-tetrahydroxyhexanal is sourced from PubChem (CID 87504241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).