azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate

C8H19NO8 — CID 87881903

IUPACazanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate
SMILESCC(=O)[O-].O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[NH4+]
InChIInChI=1S/C6H12O6.C2H4O2.H3N/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4;/h1,3-6,8-12H,2H2;1H3,(H,3,4);1H3/t3-,4+,5+,6+;;/m0../s1
InChIKeySNSKUMZQFFNZFN-FAOVPRGRSA-N
MW257.24 g/mol
LogP-4.25
Rot. Bonds5

About azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate

azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate (PubChem CID 87881903) has the molecular formula C8H19NO8 and a molecular weight of 257.24 g/mol. Its IUPAC name is azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate.

Molecular Properties

Compound Nameazanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate
PubChem CID87881903
Molecular FormulaC8H19NO8
Molecular Weight257.24 g/mol
Exact Mass257.11
IUPAC Nameazanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate
SMILESCC(=O)[O-].O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[NH4+]
InChIInChI=1S/C6H12O6.C2H4O2.H3N/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4;/h1,3-6,8-12H,2H2;1H3,(H,3,4);1H3/t3-,4+,5+,6+;;/m0../s1
InChIKeySNSKUMZQFFNZFN-FAOVPRGRSA-N
XLogP-4.25
TPSA194.85 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.24
LogP ≤ 5-4.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate
CID 163677302
acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal
CID 174736438
acetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 173049059
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
2,3,4,5,6-pentahydroxyhexanal;hydrobromide
CID 174381497
azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173336808
methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal
CID 175873385

Frequently Asked Questions

What is the IUPAC name of azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate?
The IUPAC name of azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate (CID 87881903) is azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate.
What is the SMILES notation for azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate?
The canonical SMILES for azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate is CC(=O)[O-].O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[NH4+].
What is the InChIKey of azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate?
The InChIKey is SNSKUMZQFFNZFN-FAOVPRGRSA-N. The full InChI is InChI=1S/C6H12O6.C2H4O2.H3N/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4;/h1,3-6,8-12H,2H2;1H3,(H,3,4);1H3/t3-,4+,5+,6+;;/m0../s1.
What are the key properties of azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate?
azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate has a molecular weight of 257.24 g/mol, XLogP of -4.25, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate is sourced from PubChem (CID 87881903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).