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

C4H9O7P — CID 46936836

IUPAC[(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate
SMILESO=C[C@H](O)[C@@H](O)COP(=O)(O)O
InChIInChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4-/m0/s1
InChIKeyNGHMDNPXVRFFGS-IMJSIDKUSA-N
MW200.08 g/mol
LogP-1.98
Rot. Bonds5

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

[(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate (PubChem CID 46936836) has the molecular formula C4H9O7P and a molecular weight of 200.08 g/mol. Its IUPAC name is [(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate
PubChem CID46936836
Molecular FormulaC4H9O7P
Molecular Weight200.08 g/mol
Exact Mass200.01
IUPAC Name[(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate
SMILESO=C[C@H](O)[C@@H](O)COP(=O)(O)O
InChIInChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4-/m0/s1
InChIKeyNGHMDNPXVRFFGS-IMJSIDKUSA-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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid
CID 175031985
[(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 [(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate?
The IUPAC name of [(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate (CID 46936836) is [(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate?
The canonical SMILES for [(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate is O=C[C@H](O)[C@@H](O)COP(=O)(O)O.
What is the InChIKey of [(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate?
The InChIKey is NGHMDNPXVRFFGS-IMJSIDKUSA-N. The full InChI is InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4-/m0/s1.
What are the key properties of [(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate?
[(2S,3R)-2,3-dihydroxy-4-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 [(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate is sourced from PubChem (CID 46936836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).