(2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate

C9H19O10P — CID 157152928

IUPAC(2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate
SMILESC[C@H](O)C=O.C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(=O)(O)O
InChIInChI=1S/C6H13O8P.C3H6O2/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13;1-3(5)2-4/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13);2-3,5H,1H3/t3-,5+,6-;3-/m00/s1
InChIKeyALLSJNOSDXTKKW-UNRBXWQUSA-N
MW318.22 g/mol
LogP-2.67
Rot. Bonds7

About (2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate

(2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate (PubChem CID 157152928) has the molecular formula C9H19O10P and a molecular weight of 318.22 g/mol. Its IUPAC name is (2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name(2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate
PubChem CID157152928
Molecular FormulaC9H19O10P
Molecular Weight318.22 g/mol
Exact Mass318.07
IUPAC Name(2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate
SMILESC[C@H](O)C=O.C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(=O)(O)O
InChIInChI=1S/C6H13O8P.C3H6O2/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13;1-3(5)2-4/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13);2-3,5H,1H3/t3-,5+,6-;3-/m00/s1
InChIKeyALLSJNOSDXTKKW-UNRBXWQUSA-N
XLogP-2.67
TPSA181.82 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.22
LogP ≤ 5-2.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate
CID 25245598
(4,5,6-trihydroxy-2,3-dioxoheptyl) dihydrogen phosphate
CID 91581706
[(3R,4S)-3,4,5-trihydroxy-2-oxo-6-sulfanylidenehexyl] dihydrogen phosphate
CID 87930759
[(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate
CID 56927755
(3,4,5-trihydroxy-2-sulfanylidenehexyl) dihydrogen phosphate
CID 138504850
[(3R,4S)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844446
[(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844445
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
CID 138611496
sodium;hydride;[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate
CID 173292543
[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
CID 135053948
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] [(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl] hydrogen phosphate
CID 118659700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate?
The IUPAC name of (2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate (CID 157152928) is (2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate.
What is the SMILES notation for (2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate?
The canonical SMILES for (2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate is C[C@H](O)C=O.C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(=O)(O)O.
What is the InChIKey of (2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate?
The InChIKey is ALLSJNOSDXTKKW-UNRBXWQUSA-N. The full InChI is InChI=1S/C6H13O8P.C3H6O2/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13;1-3(5)2-4/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13);2-3,5H,1H3/t3-,5+,6-;3-/m00/s1.
What are the key properties of (2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate?
(2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate has a molecular weight of 318.22 g/mol, XLogP of -2.67, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate is sourced from PubChem (CID 157152928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).