2-acetyl-4-azido-2,3,5,6-tetrahydroxyhexanal

C8H13N3O6 — CID 175317936

IUPAC2-acetyl-4-azido-2,3,5,6-tetrahydroxyhexanal
SMILESCC(=O)C(O)(C=O)C(O)C(N=[N+]=[N-])C(O)CO
InChIInChI=1S/C8H13N3O6/c1-4(14)8(17,3-13)7(16)6(10-11-9)5(15)2-12/h3,5-7,12,15-17H,2H2,1H3
InChIKeyBCQQBMBGXKVNFP-UHFFFAOYSA-N
MW247.21 g/mol
LogP-2.10
Rot. Bonds7

About 2-acetyl-4-azido-2,3,5,6-tetrahydroxyhexanal

2-acetyl-4-azido-2,3,5,6-tetrahydroxyhexanal (PubChem CID 175317936) has the molecular formula C8H13N3O6 and a molecular weight of 247.21 g/mol. Its IUPAC name is 2-acetyl-4-azido-2,3,5,6-tetrahydroxyhexanal.

Molecular Properties

Compound Name2-acetyl-4-azido-2,3,5,6-tetrahydroxyhexanal
PubChem CID175317936
Molecular FormulaC8H13N3O6
Molecular Weight247.21 g/mol
Exact Mass247.08
IUPAC Name2-acetyl-4-azido-2,3,5,6-tetrahydroxyhexanal
SMILESCC(=O)C(O)(C=O)C(O)C(N=[N+]=[N-])C(O)CO
InChIInChI=1S/C8H13N3O6/c1-4(14)8(17,3-13)7(16)6(10-11-9)5(15)2-12/h3,5-7,12,15-17H,2H2,1H3
InChIKeyBCQQBMBGXKVNFP-UHFFFAOYSA-N
XLogP-2.10
TPSA163.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 5-2.10
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal
CID 20638965
(2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal
CID 174573561
2-azido-3,4-dihydroxybutanoic acid
CID 122531609
(2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal
CID 123227278
(2R,3S,4S,5R)-2-azido-2,3,4,5,6-pentahydroxyhexanal
CID 54021063
2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial
CID 174939298
2-azido-3,4,5,6-tetrahydroxyhexanal
CID 22327929
(3S,4S)-3-azido-4,5-dihydroxypentanal
CID 91421144
(2R,3S,4S,5R)-3-azido-2,3,4,5,6-pentahydroxyhexanal
CID 152765716
(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-methylpentanal
CID 18341048
(2R,3S)-3-azidobutane-1,2,4-triol
CID 101049712
2,3,4,5,6-pentahydroxy-3-methylhexanoic acid
CID 18957545

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-azido-2,3,5,6-tetrahydroxyhexanal?
The IUPAC name of 2-acetyl-4-azido-2,3,5,6-tetrahydroxyhexanal (CID 175317936) is 2-acetyl-4-azido-2,3,5,6-tetrahydroxyhexanal.
What is the SMILES notation for 2-acetyl-4-azido-2,3,5,6-tetrahydroxyhexanal?
The canonical SMILES for 2-acetyl-4-azido-2,3,5,6-tetrahydroxyhexanal is CC(=O)C(O)(C=O)C(O)C(N=[N+]=[N-])C(O)CO.
What is the InChIKey of 2-acetyl-4-azido-2,3,5,6-tetrahydroxyhexanal?
The InChIKey is BCQQBMBGXKVNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O6/c1-4(14)8(17,3-13)7(16)6(10-11-9)5(15)2-12/h3,5-7,12,15-17H,2H2,1H3.
What are the key properties of 2-acetyl-4-azido-2,3,5,6-tetrahydroxyhexanal?
2-acetyl-4-azido-2,3,5,6-tetrahydroxyhexanal has a molecular weight of 247.21 g/mol, XLogP of -2.10, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-azido-2,3,5,6-tetrahydroxyhexanal is sourced from PubChem (CID 175317936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).