(2S,3R,4S,5S)-3-(18F)fluoro-2,4,5-trihydroxyhexanal

C6H11FO4 — CID 172832084

IUPAC(2S,3R,4S,5S)-3-(18F)fluoro-2,4,5-trihydroxyhexanal
SMILESC[C@H](O)[C@H](O)[C@@H]([18F])[C@@H](O)C=O
InChIInChI=1S/C6H11FO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,1H3/t3-,4-,5-,6-/m0/s1/i7-1
InChIKeyVQMYUHHEMXBLFA-UMKHKONISA-N
MW165.15 g/mol
LogP-1.37
Rot. Bonds4

About (2S,3R,4S,5S)-3-(18F)fluoro-2,4,5-trihydroxyhexanal

(2S,3R,4S,5S)-3-(18F)fluoro-2,4,5-trihydroxyhexanal (PubChem CID 172832084) has the molecular formula C6H11FO4 and a molecular weight of 165.15 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-(18F)fluoro-2,4,5-trihydroxyhexanal.

Molecular Properties

Compound Name(2S,3R,4S,5S)-3-(18F)fluoro-2,4,5-trihydroxyhexanal
PubChem CID172832084
Molecular FormulaC6H11FO4
Molecular Weight165.15 g/mol
Exact Mass165.07
IUPAC Name(2S,3R,4S,5S)-3-(18F)fluoro-2,4,5-trihydroxyhexanal
SMILESC[C@H](O)[C@H](O)[C@@H]([18F])[C@@H](O)C=O
InChIInChI=1S/C6H11FO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,1H3/t3-,4-,5-,6-/m0/s1/i7-1
InChIKeyVQMYUHHEMXBLFA-UMKHKONISA-N
XLogP-1.37
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2,3,4,5-tetrahydroxyhexanal
CID 71774580
(2R,3R,4S)-2,3,4,5-tetrahydroxyhexanal
CID 10855815
(2R,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanal
CID 6453351
(2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal
CID 131953208
ethane;2,3,4,5-tetrahydroxyhexanal
CID 174774074
(2S,3R,4S,5R)-3-amino-2,4,5-trihydroxyhexanal
CID 12895615
(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal azide
CID 89407664
[(2R,3R,4S,5S)-2,4,5-trihydroxy-1-oxohexan-3-yl] acetate
CID 139639685
acetic acid;(2S,3R,4R,5S)-2-fluoro-3,4,5-trihydroxyhexanal
CID 157483617
2-oxopropanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
CID 157349570
(2S,3S,4S,5R)-3-(deuterioamino)-2,4,5-trihydroxyhexanal
CID 141062865
2,4,5,6-tetrahydroxy-3-methoxyheptanal
CID 175587172

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-3-(18F)fluoro-2,4,5-trihydroxyhexanal?
The IUPAC name of (2S,3R,4S,5S)-3-(18F)fluoro-2,4,5-trihydroxyhexanal (CID 172832084) is (2S,3R,4S,5S)-3-(18F)fluoro-2,4,5-trihydroxyhexanal.
What is the SMILES notation for (2S,3R,4S,5S)-3-(18F)fluoro-2,4,5-trihydroxyhexanal?
The canonical SMILES for (2S,3R,4S,5S)-3-(18F)fluoro-2,4,5-trihydroxyhexanal is C[C@H](O)[C@H](O)[C@@H]([18F])[C@@H](O)C=O.
What is the InChIKey of (2S,3R,4S,5S)-3-(18F)fluoro-2,4,5-trihydroxyhexanal?
The InChIKey is VQMYUHHEMXBLFA-UMKHKONISA-N. The full InChI is InChI=1S/C6H11FO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,1H3/t3-,4-,5-,6-/m0/s1/i7-1.
What are the key properties of (2S,3R,4S,5S)-3-(18F)fluoro-2,4,5-trihydroxyhexanal?
(2S,3R,4S,5S)-3-(18F)fluoro-2,4,5-trihydroxyhexanal has a molecular weight of 165.15 g/mol, XLogP of -1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-3-(18F)fluoro-2,4,5-trihydroxyhexanal is sourced from PubChem (CID 172832084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).