[hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate

C3H9O12P3 — CID 87287874

IUPAC[hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate
SMILESO=CC(O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C3H9O12P3/c4-1-3(5)2-13-17(9,10)15-18(11,12)14-16(6,7)8/h1,3,5H,2H2,(H,9,10)(H,11,12)(H2,6,7,8)
InChIKeyXYQWNRNBZUTONN-UHFFFAOYSA-N
MW330.02 g/mol
LogP-1.11
Rot. Bonds8

About [hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate

[hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate (PubChem CID 87287874) has the molecular formula C3H9O12P3 and a molecular weight of 330.02 g/mol. Its IUPAC name is [hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate
PubChem CID87287874
Molecular FormulaC3H9O12P3
Molecular Weight330.02 g/mol
Exact Mass329.93
IUPAC Name[hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate
SMILESO=CC(O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C3H9O12P3/c4-1-3(5)2-13-17(9,10)15-18(11,12)14-16(6,7)8/h1,3,5H,2H2,(H,9,10)(H,11,12)(H2,6,7,8)
InChIKeyXYQWNRNBZUTONN-UHFFFAOYSA-N
XLogP-1.11
TPSA197.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.02
LogP ≤ 5-1.11
H-Bond Donors ≤ 55
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

azane;(2-hydroxy-3-oxopropyl) dihydrogen phosphate
CID 174943725
[[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 130222863
[hydroxy-(2-hydroxy-3-methylbut-3-enoxy)phosphoryl] phosphono hydrogen phosphate
CID 10224589
(2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate
CID 162052585
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal
CID 175070891
[hydroxy(phosphonooxy)phosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate
CID 126564236
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 10212960
[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] (2-hydroxy-3-oxopropyl) hydrogen phosphate
CID 87866153
[(2R,3S)-2-hydroxy-5-oxo-1-phosphonooxypentan-3-yl] (2-hydroxy-3-oxopropyl) hydrogen phosphate
CID 88511173
alumane;[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 174679314
[(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen phosphate
CID 91754583
[2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate
CID 57171045

Frequently Asked Questions

What is the IUPAC name of [hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate (CID 87287874) is [hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate is O=CC(O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate?
The InChIKey is XYQWNRNBZUTONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9O12P3/c4-1-3(5)2-13-17(9,10)15-18(11,12)14-16(6,7)8/h1,3,5H,2H2,(H,9,10)(H,11,12)(H2,6,7,8).
What are the key properties of [hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate?
[hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate has a molecular weight of 330.02 g/mol, XLogP of -1.11, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 87287874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).