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

C5H13O11P3 — CID 10224589

IUPAC[hydroxy-(2-hydroxy-3-methylbut-3-enoxy)phosphoryl] phosphono hydrogen phosphate
SMILESC=C(C)C(O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H13O11P3/c1-4(2)5(6)3-14-18(10,11)16-19(12,13)15-17(7,8)9/h5-6H,1,3H2,2H3,(H,10,11)(H,12,13)(H2,7,8,9)
InChIKeyFUIRPRGSIGRJCU-UHFFFAOYSA-N
MW342.07 g/mol
LogP0.27
Rot. Bonds8

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

[hydroxy-(2-hydroxy-3-methylbut-3-enoxy)phosphoryl] phosphono hydrogen phosphate (PubChem CID 10224589) has the molecular formula C5H13O11P3 and a molecular weight of 342.07 g/mol. Its IUPAC name is [hydroxy-(2-hydroxy-3-methylbut-3-enoxy)phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-(2-hydroxy-3-methylbut-3-enoxy)phosphoryl] phosphono hydrogen phosphate
PubChem CID10224589
Molecular FormulaC5H13O11P3
Molecular Weight342.07 g/mol
Exact Mass341.97
IUPAC Name[hydroxy-(2-hydroxy-3-methylbut-3-enoxy)phosphoryl] phosphono hydrogen phosphate
SMILESC=C(C)C(O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H13O11P3/c1-4(2)5(6)3-14-18(10,11)16-19(12,13)15-17(7,8)9/h5-6H,1,3H2,2H3,(H,10,11)(H,12,13)(H2,7,8,9)
InChIKeyFUIRPRGSIGRJCU-UHFFFAOYSA-N
XLogP0.27
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.07
LogP ≤ 50.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 130222863
(3-hydroxy-4-methyl-2-oxopent-4-enyl) phosphono hydrogen phosphate
CID 91354706
[hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate
CID 87287874
[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
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 10212960
[(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen phosphate
CID 91754583
[hydroxy(2-methoxyethoxy)phosphoryl] phosphono hydrogen phosphate
CID 151699028
[2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate
CID 57171045
alumane;[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 174679314
[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139957070
[(2R,3R)-2,3-dihydroxy-4-methylpent-4-enyl] dihydrogen phosphate
CID 88886753

Frequently Asked Questions

What is the IUPAC name of [hydroxy-(2-hydroxy-3-methylbut-3-enoxy)phosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [hydroxy-(2-hydroxy-3-methylbut-3-enoxy)phosphoryl] phosphono hydrogen phosphate (CID 10224589) is [hydroxy-(2-hydroxy-3-methylbut-3-enoxy)phosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [hydroxy-(2-hydroxy-3-methylbut-3-enoxy)phosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [hydroxy-(2-hydroxy-3-methylbut-3-enoxy)phosphoryl] phosphono hydrogen phosphate is C=C(C)C(O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [hydroxy-(2-hydroxy-3-methylbut-3-enoxy)phosphoryl] phosphono hydrogen phosphate?
The InChIKey is FUIRPRGSIGRJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13O11P3/c1-4(2)5(6)3-14-18(10,11)16-19(12,13)15-17(7,8)9/h5-6H,1,3H2,2H3,(H,10,11)(H,12,13)(H2,7,8,9).
What are the key properties of [hydroxy-(2-hydroxy-3-methylbut-3-enoxy)phosphoryl] phosphono hydrogen phosphate?
[hydroxy-(2-hydroxy-3-methylbut-3-enoxy)phosphoryl] phosphono hydrogen phosphate has a molecular weight of 342.07 g/mol, XLogP of 0.27, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-(2-hydroxy-3-methylbut-3-enoxy)phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 10224589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).