(4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid

C6H11O9P — CID 3080745

IUPAC(4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid
SMILESO=C(O)C(=O)C[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5+/m0/s1
InChIKeyOVPRPPOVAXRCED-WVZVXSGGSA-N
MW258.12 g/mol
LogP-2.14
Rot. Bonds7

About (4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid

(4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid (PubChem CID 3080745) has the molecular formula C6H11O9P and a molecular weight of 258.12 g/mol. Its IUPAC name is (4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid.

Molecular Properties

Compound Name(4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid
PubChem CID3080745
Molecular FormulaC6H11O9P
Molecular Weight258.12 g/mol
Exact Mass258.01
IUPAC Name(4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid
SMILESO=C(O)C(=O)C[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5+/m0/s1
InChIKeyOVPRPPOVAXRCED-WVZVXSGGSA-N
XLogP-2.14
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 5-2.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phosphoric acid;(2,3,6,6-tetrahydroxy-5-oxohexyl) dihydrogen phosphate
CID 87275384
[(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate
CID 54421134
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
2-amino-3-hydroxy-4-phosphonooxybutanoic acid
CID 1007
3-hydroxy-2-oxo-4-phosphonooxybutanoic acid
CID 113
2-amino-3-hydroxy-4-phosphonooxybutanoate
CID 1006
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 10656380
[(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 135481610
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3,4,5-13C5)pentyl] dihydrogen phosphate
CID 10822726
4-hydroxy-3-(methylamino)-5-phosphonooxypentanoic acid
CID 57085097
GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT
CID 126960458
(4R,5R)-5,6-dihydroxy-2-oxo-4-phosphonooxyhexanoic acid
CID 154430879

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid?
The IUPAC name of (4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid (CID 3080745) is (4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid.
What is the SMILES notation for (4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid?
The canonical SMILES for (4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid is O=C(O)C(=O)C[C@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of (4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid?
The InChIKey is OVPRPPOVAXRCED-WVZVXSGGSA-N. The full InChI is InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5+/m0/s1.
What are the key properties of (4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid?
(4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid has a molecular weight of 258.12 g/mol, XLogP of -2.14, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid is sourced from PubChem (CID 3080745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).