phosphono (2,3,4-trihydroxy-3-methylbutyl) hydrogen phosphate

C5H14O10P2 — CID 174720285

IUPACphosphono (2,3,4-trihydroxy-3-methylbutyl) hydrogen phosphate
SMILESCC(O)(CO)C(O)COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H14O10P2/c1-5(8,3-6)4(7)2-14-17(12,13)15-16(9,10)11/h4,6-8H,2-3H2,1H3,(H,12,13)(H2,9,10,11)
InChIKeyBZELRHRAJOFXDN-UHFFFAOYSA-N
MW296.11 g/mol
LogP-1.68
Rot. Bonds7

About phosphono (2,3,4-trihydroxy-3-methylbutyl) hydrogen phosphate

phosphono (2,3,4-trihydroxy-3-methylbutyl) hydrogen phosphate (PubChem CID 174720285) has the molecular formula C5H14O10P2 and a molecular weight of 296.11 g/mol. Its IUPAC name is phosphono (2,3,4-trihydroxy-3-methylbutyl) hydrogen phosphate.

Molecular Properties

Compound Namephosphono (2,3,4-trihydroxy-3-methylbutyl) hydrogen phosphate
PubChem CID174720285
Molecular FormulaC5H14O10P2
Molecular Weight296.11 g/mol
Exact Mass296.01
IUPAC Namephosphono (2,3,4-trihydroxy-3-methylbutyl) hydrogen phosphate
SMILESCC(O)(CO)C(O)COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H14O10P2/c1-5(8,3-6)4(7)2-14-17(12,13)15-16(9,10)11/h4,6-8H,2-3H2,1H3,(H,12,13)(H2,9,10,11)
InChIKeyBZELRHRAJOFXDN-UHFFFAOYSA-N
XLogP-1.68
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.11
LogP ≤ 5-1.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-4,4,4-trideuterio-2,3-dihydroxy-3-(hydroxymethyl)butyl] dihydrogen phosphate
CID 71750334
[(2R,3S)-3-(deuteriomethyl)-2,3,4-trihydroxybutyl] dihydrogen phosphate
CID 91528277
[(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen phosphate
CID 91754583
[hydroxy-(2-hydroxy-3-methylbut-3-enoxy)phosphoryl] phosphono hydrogen phosphate
CID 10224589
(1,3-dihydroxy-2-methyl-4-phosphonooxybutan-2-yl) dihydrogen phosphate
CID 146425126
[[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 130222863
(3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide
CID 5289334
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate
CID 101240102
[hydroxy(phosphonooxy)phosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate
CID 126564236
[hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate
CID 87287874
[[(2R,3S,4R,5R)-5-(6-amino-2-oxo-4,5-dihydropyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate
CID 51346196
[(2R,3S)-1,3,4-trihydroxy-3-methylbutan-2-yl] dihydrogen phosphate
CID 130248101

Frequently Asked Questions

What is the IUPAC name of phosphono (2,3,4-trihydroxy-3-methylbutyl) hydrogen phosphate?
The IUPAC name of phosphono (2,3,4-trihydroxy-3-methylbutyl) hydrogen phosphate (CID 174720285) is phosphono (2,3,4-trihydroxy-3-methylbutyl) hydrogen phosphate.
What is the SMILES notation for phosphono (2,3,4-trihydroxy-3-methylbutyl) hydrogen phosphate?
The canonical SMILES for phosphono (2,3,4-trihydroxy-3-methylbutyl) hydrogen phosphate is CC(O)(CO)C(O)COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of phosphono (2,3,4-trihydroxy-3-methylbutyl) hydrogen phosphate?
The InChIKey is BZELRHRAJOFXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14O10P2/c1-5(8,3-6)4(7)2-14-17(12,13)15-16(9,10)11/h4,6-8H,2-3H2,1H3,(H,12,13)(H2,9,10,11).
What are the key properties of phosphono (2,3,4-trihydroxy-3-methylbutyl) hydrogen phosphate?
phosphono (2,3,4-trihydroxy-3-methylbutyl) hydrogen phosphate has a molecular weight of 296.11 g/mol, XLogP of -1.68, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono (2,3,4-trihydroxy-3-methylbutyl) hydrogen phosphate is sourced from PubChem (CID 174720285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).