[(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen phosphate

C5H14O9P2 — CID 91754583

IUPAC[(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen phosphate
SMILESCC(CO)[C@H](O)COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H14O9P2/c1-4(2-6)5(7)3-13-16(11,12)14-15(8,9)10/h4-7H,2-3H2,1H3,(H,11,12)(H2,8,9,10)/t4?,5-/m1/s1
InChIKeyKFTVUEGKXIPFNR-BRJRFNKRSA-N
MW280.11 g/mol
LogP-0.80
Rot. Bonds7

About [(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen phosphate

[(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen phosphate (PubChem CID 91754583) has the molecular formula C5H14O9P2 and a molecular weight of 280.11 g/mol. Its IUPAC name is [(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen phosphate
PubChem CID91754583
Molecular FormulaC5H14O9P2
Molecular Weight280.11 g/mol
Exact Mass280.01
IUPAC Name[(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen phosphate
SMILESCC(CO)[C@H](O)COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H14O9P2/c1-4(2-6)5(7)3-13-16(11,12)14-15(8,9)10/h4-7H,2-3H2,1H3,(H,11,12)(H2,8,9,10)/t4?,5-/m1/s1
InChIKeyKFTVUEGKXIPFNR-BRJRFNKRSA-N
XLogP-0.80
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 5-0.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen 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

[[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 130222863
[hydroxy(phosphonooxy)phosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate
CID 126564236
phosphono (2,3,4-trihydroxy-3-methylbutyl) hydrogen phosphate
CID 174720285
phosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate
CID 126564155
(2R,3S)-2-methyl-4-phosphanyloxybutane-1,3-diol
CID 89333114
[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate
CID 91851104
[hydroxy-(2-hydroxy-3-methylbut-3-enoxy)phosphoryl] phosphono hydrogen phosphate
CID 10224589
[hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate
CID 87287874
[hydroxy-[2-hydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]phosphoryl] phosphono hydrogen phosphate
CID 173223866
magnesium;hydride;phosphono (3,4,5,6-tetrahydroxy-2-oxohexyl) hydrogen phosphate
CID 174961959
2,2-dibutoxyethyl phosphono hydrogen phosphate
CID 88674983
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal
CID 175070891

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen phosphate?
The IUPAC name of [(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen phosphate (CID 91754583) is [(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen phosphate is CC(CO)[C@H](O)COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen phosphate?
The InChIKey is KFTVUEGKXIPFNR-BRJRFNKRSA-N. The full InChI is InChI=1S/C5H14O9P2/c1-4(2-6)5(7)3-13-16(11,12)14-15(8,9)10/h4-7H,2-3H2,1H3,(H,11,12)(H2,8,9,10)/t4?,5-/m1/s1.
What are the key properties of [(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen phosphate?
[(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen phosphate has a molecular weight of 280.11 g/mol, XLogP of -0.80, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen phosphate is sourced from PubChem (CID 91754583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).