[(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate

C6H11O8P-2 — CID 25245598

IUPAC[(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate
SMILESC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]
InChIInChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5-,6+/m1/s1
InChIKeyKNYGWWDTPGSEPD-PUFIMZNGSA-L
MW242.12 g/mol
LogP-3.50
Rot. Bonds6

About [(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate

[(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate (PubChem CID 25245598) has the molecular formula C6H11O8P-2 and a molecular weight of 242.12 g/mol. Its IUPAC name is [(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate.

Molecular Properties

Compound Name[(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate
PubChem CID25245598
Molecular FormulaC6H11O8P-2
Molecular Weight242.12 g/mol
Exact Mass242.02
IUPAC Name[(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate
SMILESC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]
InChIInChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5-,6+/m1/s1
InChIKeyKNYGWWDTPGSEPD-PUFIMZNGSA-L
XLogP-3.50
TPSA150.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 5-3.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate
CID 164512399
tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate
CID 146014410
[(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate
CID 134820516
[(5R)-6-chloro-3,4,5-trihydroxy-2-oxohexyl] phosphate
CID 135056618
[(5S)-3,4,5-trihydroxy-2-oxohept-6-enyl] phosphate
CID 135070166
(2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate
CID 157152928
[(3R,4S,5R)-3,4-dihydroxy-2-oxo-5-(phenylmethoxycarbonylamino)hexyl] phosphate
CID 135057897
(4,5,6-trihydroxy-2,3-dioxoheptyl) dihydrogen phosphate
CID 91581706
[(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 23615358
3,4,5,6,7-pentahydroxy-1-phosphanyloxyoctan-2-one
CID 155647582
disodium;[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanoyl] phosphate
CID 154703741
dipotassium;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 91872652

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate?
The IUPAC name of [(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate (CID 25245598) is [(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate.
What is the SMILES notation for [(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate?
The canonical SMILES for [(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate is C[C@@H](O)[C@@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-].
What is the InChIKey of [(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate?
The InChIKey is KNYGWWDTPGSEPD-PUFIMZNGSA-L. The full InChI is InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5-,6+/m1/s1.
What are the key properties of [(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate?
[(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate has a molecular weight of 242.12 g/mol, XLogP of -3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate is sourced from PubChem (CID 25245598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).