(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate phosphate

C6H9O11P-4 — CID 21145067

IUPAC(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate phosphate
SMILESO=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-].O=P([O-])([O-])[O-]
InChIInChI=1S/C6H10O7.H3O4P/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-5(2,3)4/h1-5,8-11H,(H,12,13);(H3,1,2,3,4)/p-4/t2-,3+,4+,5-;/m0./s1
InChIKeyDBJXZAHVTMPKQP-RMTXHFLUSA-J
MW288.10 g/mol
LogP-7.45
Rot. Bonds5

About (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate phosphate

(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate phosphate (PubChem CID 21145067) has the molecular formula C6H9O11P-4 and a molecular weight of 288.10 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate phosphate.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate phosphate
PubChem CID21145067
Molecular FormulaC6H9O11P-4
Molecular Weight288.10 g/mol
Exact Mass287.99
IUPAC Name(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate phosphate
SMILESO=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-].O=P([O-])([O-])[O-]
InChIInChI=1S/C6H10O7.H3O4P/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-5(2,3)4/h1-5,8-11H,(H,12,13);(H3,1,2,3,4)/p-4/t2-,3+,4+,5-;/m0./s1
InChIKeyDBJXZAHVTMPKQP-RMTXHFLUSA-J
XLogP-7.45
TPSA224.37 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.10
LogP ≤ 5-7.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 14123183
iron(3+);tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate)
CID 173117266
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate sulfate
CID 21145043
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
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate;triethylazanium
CID 155587187
carboxymethyl(trimethyl)azanium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 118856438
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 5288393
(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 11988282
trisodium;[hydroxy(oxido)phosphoryl] phosphate;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 174826571
bis(2-diphenylphosphanylethyl(diphenyl)phosphane);gold(1+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 173374442
ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 161182405
technetium(4+);bis((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate)
CID 159200130

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate phosphate?
The IUPAC name of (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate phosphate (CID 21145067) is (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate phosphate.
What is the SMILES notation for (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate phosphate?
The canonical SMILES for (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate phosphate is O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-].O=P([O-])([O-])[O-].
What is the InChIKey of (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate phosphate?
The InChIKey is DBJXZAHVTMPKQP-RMTXHFLUSA-J. The full InChI is InChI=1S/C6H10O7.H3O4P/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-5(2,3)4/h1-5,8-11H,(H,12,13);(H3,1,2,3,4)/p-4/t2-,3+,4+,5-;/m0./s1.
What are the key properties of (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate phosphate?
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate phosphate has a molecular weight of 288.10 g/mol, XLogP of -7.45, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate phosphate is sourced from PubChem (CID 21145067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).