(2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid

C4H12O11P2 — CID 175031985

IUPAC(2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid
SMILESO=CC(O)C(O)COP(=O)(O)O.O=P(O)(O)O
InChIInChI=1S/C4H9O7P.H3O4P/c5-1-3(6)4(7)2-11-12(8,9)10;1-5(2,3)4/h1,3-4,6-7H,2H2,(H2,8,9,10);(H3,1,2,3,4)
InChIKeyIGTSVGLORAEVBH-UHFFFAOYSA-N
MW298.08 g/mol
LogP-2.91
Rot. Bonds5

About (2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid

(2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid (PubChem CID 175031985) has the molecular formula C4H12O11P2 and a molecular weight of 298.08 g/mol. Its IUPAC name is (2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid.

Molecular Properties

Compound Name(2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid
PubChem CID175031985
Molecular FormulaC4H12O11P2
Molecular Weight298.08 g/mol
Exact Mass297.99
IUPAC Name(2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid
SMILESO=CC(O)C(O)COP(=O)(O)O.O=P(O)(O)O
InChIInChI=1S/C4H9O7P.H3O4P/c5-1-3(6)4(7)2-11-12(8,9)10;1-5(2,3)4/h1,3-4,6-7H,2H2,(H2,8,9,10);(H3,1,2,3,4)
InChIKeyIGTSVGLORAEVBH-UHFFFAOYSA-N
XLogP-2.91
TPSA202.05 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.08
LogP ≤ 5-2.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate
CID 46936836
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo(513C)pentyl] dihydrogen phosphate
CID 14029335
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417
CID 89401296
CID 89401296
CID 156594754
CID 156594754
CID 131881916
CID 131881916
(2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate
CID 162052585
2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 170312997
O-methylhydroxylamine;[(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate
CID 87279976
O-methylhydroxylamine;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87280261
O-methylhydroxylamine;bis([(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate)
CID 87931146
[(3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate
CID 45109785

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid?
The IUPAC name of (2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid (CID 175031985) is (2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid.
What is the SMILES notation for (2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid?
The canonical SMILES for (2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid is O=CC(O)C(O)COP(=O)(O)O.O=P(O)(O)O.
What is the InChIKey of (2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid?
The InChIKey is IGTSVGLORAEVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O7P.H3O4P/c5-1-3(6)4(7)2-11-12(8,9)10;1-5(2,3)4/h1,3-4,6-7H,2H2,(H2,8,9,10);(H3,1,2,3,4).
What are the key properties of (2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid?
(2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid has a molecular weight of 298.08 g/mol, XLogP of -2.91, 5 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid is sourced from PubChem (CID 175031985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).