[(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate

C4H9O7P — CID 5459897

IUPAC[(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate
SMILESO=C(COP(=O)(O)O)[C@@H](O)CO
InChIInChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/t3-/m0/s1
InChIKeyTZCZUVPSFJZERP-VKHMYHEASA-N
MW200.08 g/mol
LogP-1.98
Rot. Bonds5

About [(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate

[(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate (PubChem CID 5459897) has the molecular formula C4H9O7P and a molecular weight of 200.08 g/mol. Its IUPAC name is [(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate
PubChem CID5459897
Molecular FormulaC4H9O7P
Molecular Weight200.08 g/mol
Exact Mass200.01
IUPAC Name[(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate
SMILESO=C(COP(=O)(O)O)[C@@H](O)CO
InChIInChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/t3-/m0/s1
InChIKeyTZCZUVPSFJZERP-VKHMYHEASA-N
XLogP-1.98
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.08
LogP ≤ 5-1.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-hydroxy-2-oxooctyl) dihydrogen phosphate
CID 87401680
sodium;hydride;[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate
CID 173292543
[(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate
CID 56927755
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
[(3R,4S)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844446
[(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844445
[3,4-dihydroxy-4-(hydroxymethyl)-2-oxohexyl] dihydrogen phosphate;methane
CID 157472776
2,3-dihydroxypropanoic acid;diphosphono hydrogen phosphate
CID 174648723
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
CID 138611496
phosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate
CID 126564155
2-amino-3-oxo-4-phosphonooxybutanoate
CID 21145166
[(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 [(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate?
The IUPAC name of [(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate (CID 5459897) is [(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate.
What is the SMILES notation for [(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate?
The canonical SMILES for [(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate is O=C(COP(=O)(O)O)[C@@H](O)CO.
What is the InChIKey of [(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate?
The InChIKey is TZCZUVPSFJZERP-VKHMYHEASA-N. The full InChI is InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/t3-/m0/s1.
What are the key properties of [(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate?
[(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate has a molecular weight of 200.08 g/mol, XLogP of -1.98, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate is sourced from PubChem (CID 5459897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).