(2R,3S,4S,5R)-3-azido-2,3,4,5,6-pentahydroxyhexanal

C6H11N3O6 — CID 152765716

IUPAC(2R,3S,4S,5R)-3-azido-2,3,4,5,6-pentahydroxyhexanal
SMILES[N-]=[N+]=N[C@@](O)([C@@H](O)C=O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C6H11N3O6/c7-9-8-6(15,4(13)2-11)5(14)3(12)1-10/h2-5,10,12-15H,1H2/t3-,4+,5+,6-/m1/s1
InChIKeyYSIURXAFBSFDDL-DPYQTVNSSA-N
MW221.17 g/mol
LogP-2.74
Rot. Bonds6

About (2R,3S,4S,5R)-3-azido-2,3,4,5,6-pentahydroxyhexanal

(2R,3S,4S,5R)-3-azido-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 152765716) has the molecular formula C6H11N3O6 and a molecular weight of 221.17 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-azido-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-azido-2,3,4,5,6-pentahydroxyhexanal
PubChem CID152765716
Molecular FormulaC6H11N3O6
Molecular Weight221.17 g/mol
Exact Mass221.06
IUPAC Name(2R,3S,4S,5R)-3-azido-2,3,4,5,6-pentahydroxyhexanal
SMILES[N-]=[N+]=N[C@@](O)([C@@H](O)C=O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C6H11N3O6/c7-9-8-6(15,4(13)2-11)5(14)3(12)1-10/h2-5,10,12-15H,1H2/t3-,4+,5+,6-/m1/s1
InChIKeyYSIURXAFBSFDDL-DPYQTVNSSA-N
XLogP-2.74
TPSA166.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 5-2.74
H-Bond Donors ≤ 55
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R)-2-azido-2,3,4,5,6-pentahydroxyhexanal
CID 54021063
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-3-yl]phosphonic acid
CID 174492611
3-(cyclobuten-1-yl)-2,3,4,5,6-pentahydroxyhexanal
CID 175327133
2-azido-3,4,5,6-tetrahydroxyhexanal
CID 22327929
2-acetyl-4-azido-2,3,5,6-tetrahydroxyhexanal
CID 175317936
(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-methylpentanal
CID 18341048
(3S,4S)-3-azido-4,5-dihydroxypentanal
CID 91421144
(2R,3S,4S,5R)-3-azidooxy-2,4,5,6-tetrahydroxyhexanal
CID 87504241
2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial
CID 174939298
CID 87344768
CID 87344768
(2S,3R)-2,3,4-trihydroxy(113C)butanal
CID 131883807
(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal
CID 20638965

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-azido-2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of (2R,3S,4S,5R)-3-azido-2,3,4,5,6-pentahydroxyhexanal (CID 152765716) is (2R,3S,4S,5R)-3-azido-2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for (2R,3S,4S,5R)-3-azido-2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for (2R,3S,4S,5R)-3-azido-2,3,4,5,6-pentahydroxyhexanal is [N-]=[N+]=N[C@@](O)([C@@H](O)C=O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4S,5R)-3-azido-2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is YSIURXAFBSFDDL-DPYQTVNSSA-N. The full InChI is InChI=1S/C6H11N3O6/c7-9-8-6(15,4(13)2-11)5(14)3(12)1-10/h2-5,10,12-15H,1H2/t3-,4+,5+,6-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-3-azido-2,3,4,5,6-pentahydroxyhexanal?
(2R,3S,4S,5R)-3-azido-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 221.17 g/mol, XLogP of -2.74, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-azido-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 152765716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).