(2S,3S,4S,5R)-3-cyano-2,4,5-trihydroxy-6-oxohexanoic acid

C7H9NO6 — CID 139785635

IUPAC(2S,3S,4S,5R)-3-cyano-2,4,5-trihydroxy-6-oxohexanoic acid
SMILESN#C[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)C(=O)O
InChIInChI=1S/C7H9NO6/c8-1-3(6(12)7(13)14)5(11)4(10)2-9/h2-6,10-12H,(H,13,14)/t3-,4-,5-,6-/m0/s1
InChIKeyZLEDSYIYYXUFDF-BXKVDMCESA-N
MW203.15 g/mol
LogP-2.51
Rot. Bonds5

About (2S,3S,4S,5R)-3-cyano-2,4,5-trihydroxy-6-oxohexanoic acid

(2S,3S,4S,5R)-3-cyano-2,4,5-trihydroxy-6-oxohexanoic acid (PubChem CID 139785635) has the molecular formula C7H9NO6 and a molecular weight of 203.15 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3-cyano-2,4,5-trihydroxy-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3-cyano-2,4,5-trihydroxy-6-oxohexanoic acid
PubChem CID139785635
Molecular FormulaC7H9NO6
Molecular Weight203.15 g/mol
Exact Mass203.04
IUPAC Name(2S,3S,4S,5R)-3-cyano-2,4,5-trihydroxy-6-oxohexanoic acid
SMILESN#C[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)C(=O)O
InChIInChI=1S/C7H9NO6/c8-1-3(6(12)7(13)14)5(11)4(10)2-9/h2-6,10-12H,(H,13,14)/t3-,4-,5-,6-/m0/s1
InChIKeyZLEDSYIYYXUFDF-BXKVDMCESA-N
XLogP-2.51
TPSA138.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.15
LogP ≤ 5-2.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R)-3-cyano-2,4,5-trihydroxy-6-oxohexanoic acid with MolForge

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Related Compounds

ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 161182405
sulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 174175458
potassium;cobalt(2+);tris((2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate);heptakis((2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid)
CID 161254987
2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 161465401
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 87378540
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanedial
CID 22790541
2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 14123183
bis((2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 158898171
iron(3+);tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate)
CID 173117266
(3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 159740695
(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857454
copper;2,3-dihydroxybutanedioic acid;zirconium
CID 174738764

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3-cyano-2,4,5-trihydroxy-6-oxohexanoic acid?
The IUPAC name of (2S,3S,4S,5R)-3-cyano-2,4,5-trihydroxy-6-oxohexanoic acid (CID 139785635) is (2S,3S,4S,5R)-3-cyano-2,4,5-trihydroxy-6-oxohexanoic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3-cyano-2,4,5-trihydroxy-6-oxohexanoic acid?
The canonical SMILES for (2S,3S,4S,5R)-3-cyano-2,4,5-trihydroxy-6-oxohexanoic acid is N#C[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S,4S,5R)-3-cyano-2,4,5-trihydroxy-6-oxohexanoic acid?
The InChIKey is ZLEDSYIYYXUFDF-BXKVDMCESA-N. The full InChI is InChI=1S/C7H9NO6/c8-1-3(6(12)7(13)14)5(11)4(10)2-9/h2-6,10-12H,(H,13,14)/t3-,4-,5-,6-/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3-cyano-2,4,5-trihydroxy-6-oxohexanoic acid?
(2S,3S,4S,5R)-3-cyano-2,4,5-trihydroxy-6-oxohexanoic acid has a molecular weight of 203.15 g/mol, XLogP of -2.51, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3-cyano-2,4,5-trihydroxy-6-oxohexanoic acid is sourced from PubChem (CID 139785635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).