[[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C5H15O12P3 — CID 130222863

IUPAC[[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCCC(O)[C@H](O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H15O12P3/c1-2-4(6)5(7)3-15-19(11,12)17-20(13,14)16-18(8,9)10/h4-7H,2-3H2,1H3,(H,11,12)(H,13,14)(H2,8,9,10)/t4?,5-/m1/s1
InChIKeyZBBJHLYZCLUZMC-BRJRFNKRSA-N
MW360.09 g/mol
LogP-0.54
Rot. Bonds9

About [[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 130222863) has the molecular formula C5H15O12P3 and a molecular weight of 360.09 g/mol. Its IUPAC name is [[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID130222863
Molecular FormulaC5H15O12P3
Molecular Weight360.09 g/mol
Exact Mass359.98
IUPAC Name[[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCCC(O)[C@H](O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H15O12P3/c1-2-4(6)5(7)3-15-19(11,12)17-20(13,14)16-18(8,9)10/h4-7H,2-3H2,1H3,(H,11,12)(H,13,14)(H2,8,9,10)/t4?,5-/m1/s1
InChIKeyZBBJHLYZCLUZMC-BRJRFNKRSA-N
XLogP-0.54
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.09
LogP ≤ 5-0.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 130222863) is [[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is CCC(O)[C@H](O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is ZBBJHLYZCLUZMC-BRJRFNKRSA-N. The full InChI is InChI=1S/C5H15O12P3/c1-2-4(6)5(7)3-15-19(11,12)17-20(13,14)16-18(8,9)10/h4-7H,2-3H2,1H3,(H,11,12)(H,13,14)(H2,8,9,10)/t4?,5-/m1/s1.
What are the key properties of [[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 360.09 g/mol, XLogP of -0.54, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 130222863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).