[(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate

C4H7O7P — CID 56927755

IUPAC[(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate
SMILESO=C[C@@H](O)C(=O)COP(=O)(O)O
InChIInChI=1S/C4H7O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3,6H,2H2,(H2,8,9,10)/t3-/m1/s1
InChIKeyFFGZJKXQDGNKKN-GSVOUGTGSA-N
MW198.07 g/mol
LogP-1.78
Rot. Bonds5

About [(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate

[(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate (PubChem CID 56927755) has the molecular formula C4H7O7P and a molecular weight of 198.07 g/mol. Its IUPAC name is [(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate
PubChem CID56927755
Molecular FormulaC4H7O7P
Molecular Weight198.07 g/mol
Exact Mass197.99
IUPAC Name[(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate
SMILESO=C[C@@H](O)C(=O)COP(=O)(O)O
InChIInChI=1S/C4H7O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3,6H,2H2,(H2,8,9,10)/t3-/m1/s1
InChIKeyFFGZJKXQDGNKKN-GSVOUGTGSA-N
XLogP-1.78
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.07
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate
CID 157152928
[(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate
CID 5459897
[(3R,4S)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844446
[(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844445
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
[(3R,4S)-3,4,5-trihydroxy-2-oxo-6-sulfanylidenehexyl] dihydrogen phosphate
CID 87930759
[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] (2-hydroxy-3-oxopropyl) hydrogen phosphate
CID 87866153
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
CID 138611496
2-amino-3-oxo-4-phosphonooxybutanoate
CID 21145166
azane;(2-hydroxy-3-oxopropyl) dihydrogen phosphate
CID 174943725
(3-hydroxy-2-oxooctyl) dihydrogen phosphate
CID 87401680
[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
CID 135053948

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate?
The IUPAC name of [(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate (CID 56927755) is [(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate.
What is the SMILES notation for [(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate?
The canonical SMILES for [(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate is O=C[C@@H](O)C(=O)COP(=O)(O)O.
What is the InChIKey of [(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate?
The InChIKey is FFGZJKXQDGNKKN-GSVOUGTGSA-N. The full InChI is InChI=1S/C4H7O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3,6H,2H2,(H2,8,9,10)/t3-/m1/s1.
What are the key properties of [(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate?
[(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate has a molecular weight of 198.07 g/mol, XLogP of -1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate is sourced from PubChem (CID 56927755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).