(1,2,3-trihydroxy-5-oxopentyl) dihydrogen phosphate

C5H11O8P — CID 141060284

IUPAC(1,2,3-trihydroxy-5-oxopentyl) dihydrogen phosphate
SMILESO=CCC(O)C(O)C(O)OP(=O)(O)O
InChIInChI=1S/C5H11O8P/c6-2-1-3(7)4(8)5(9)13-14(10,11)12/h2-5,7-9H,1H2,(H2,10,11,12)
InChIKeyPQQHVGWIDKIYOF-UHFFFAOYSA-N
MW230.11 g/mol
LogP-2.28
Rot. Bonds6

About (1,2,3-trihydroxy-5-oxopentyl) dihydrogen phosphate

(1,2,3-trihydroxy-5-oxopentyl) dihydrogen phosphate (PubChem CID 141060284) has the molecular formula C5H11O8P and a molecular weight of 230.11 g/mol. Its IUPAC name is (1,2,3-trihydroxy-5-oxopentyl) dihydrogen phosphate.

Molecular Properties

Compound Name(1,2,3-trihydroxy-5-oxopentyl) dihydrogen phosphate
PubChem CID141060284
Molecular FormulaC5H11O8P
Molecular Weight230.11 g/mol
Exact Mass230.02
IUPAC Name(1,2,3-trihydroxy-5-oxopentyl) dihydrogen phosphate
SMILESO=CCC(O)C(O)C(O)OP(=O)(O)O
InChIInChI=1S/C5H11O8P/c6-2-1-3(7)4(8)5(9)13-14(10,11)12/h2-5,7-9H,1H2,(H2,10,11,12)
InChIKeyPQQHVGWIDKIYOF-UHFFFAOYSA-N
XLogP-2.28
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.11
LogP ≤ 5-2.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R)-1,3,4-trihydroxy-6-oxohexan-2-yl] dihydrogen phosphate
CID 154176240
[(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate
CID 174690101
[(1S,2S)-1-[(1R)-1,2-dihydroxyethyl]-4-oxo-2-phosphonooxybutyl] dihydrogen phosphate
CID 21124437
(3R,4R)-3,4-dihydroxyhexanedial
CID 130673483
(1,2-dihydroxy-3-oxopropyl) dihydrogen phosphate;phosphoric acid
CID 141324558
[(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate
CID 46878412
(3R,4S,5S)-3,4,5,6-tetrahydroxyhexanal
CID 10352022
aminophosphonic acid;3,4,5-trihydroxypentanal
CID 174567832
[(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate
CID 21155772
4-oxobutan-2-yl phosphono hydrogen phosphate
CID 141081747
phosphono (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-6-phosphonooxyhexanoate
CID 88507954
[(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate
CID 20845992

Frequently Asked Questions

What is the IUPAC name of (1,2,3-trihydroxy-5-oxopentyl) dihydrogen phosphate?
The IUPAC name of (1,2,3-trihydroxy-5-oxopentyl) dihydrogen phosphate (CID 141060284) is (1,2,3-trihydroxy-5-oxopentyl) dihydrogen phosphate.
What is the SMILES notation for (1,2,3-trihydroxy-5-oxopentyl) dihydrogen phosphate?
The canonical SMILES for (1,2,3-trihydroxy-5-oxopentyl) dihydrogen phosphate is O=CCC(O)C(O)C(O)OP(=O)(O)O.
What is the InChIKey of (1,2,3-trihydroxy-5-oxopentyl) dihydrogen phosphate?
The InChIKey is PQQHVGWIDKIYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O8P/c6-2-1-3(7)4(8)5(9)13-14(10,11)12/h2-5,7-9H,1H2,(H2,10,11,12).
What are the key properties of (1,2,3-trihydroxy-5-oxopentyl) dihydrogen phosphate?
(1,2,3-trihydroxy-5-oxopentyl) dihydrogen phosphate has a molecular weight of 230.11 g/mol, XLogP of -2.28, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3-trihydroxy-5-oxopentyl) dihydrogen phosphate is sourced from PubChem (CID 141060284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).