[hydroxy-[2-hydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]phosphoryl] phosphono hydrogen phosphate

C6H17O13P3 — CID 173223866

IUPAC[hydroxy-[2-hydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]phosphoryl] phosphono hydrogen phosphate
SMILESCC(CO)OC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(C)O
InChIInChI=1S/C6H17O13P3/c1-4(3-7)16-6(5(2)8)17-21(12,13)19-22(14,15)18-20(9,10)11/h4-8H,3H2,1-2H3,(H,12,13)(H,14,15)(H2,9,10,11)
InChIKeyZHMOXMKIWLZOPY-UHFFFAOYSA-N
MW390.11 g/mol
LogP-0.57
Rot. Bonds10

About [hydroxy-[2-hydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[2-hydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 173223866) has the molecular formula C6H17O13P3 and a molecular weight of 390.11 g/mol. Its IUPAC name is [hydroxy-[2-hydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-[2-hydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]phosphoryl] phosphono hydrogen phosphate
PubChem CID173223866
Molecular FormulaC6H17O13P3
Molecular Weight390.11 g/mol
Exact Mass389.99
IUPAC Name[hydroxy-[2-hydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]phosphoryl] phosphono hydrogen phosphate
SMILESCC(CO)OC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(C)O
InChIInChI=1S/C6H17O13P3/c1-4(3-7)16-6(5(2)8)17-21(12,13)19-22(14,15)18-20(9,10)11/h4-8H,3H2,1-2H3,(H,12,13)(H,14,15)(H2,9,10,11)
InChIKeyZHMOXMKIWLZOPY-UHFFFAOYSA-N
XLogP-0.57
TPSA209.51 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.11
LogP ≤ 5-0.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [hydroxy-[2-hydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]phosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [hydroxy-[2-hydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]phosphoryl] phosphono hydrogen phosphate (CID 173223866) is [hydroxy-[2-hydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]phosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [hydroxy-[2-hydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]phosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [hydroxy-[2-hydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]phosphoryl] phosphono hydrogen phosphate is CC(CO)OC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(C)O.
What is the InChIKey of [hydroxy-[2-hydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]phosphoryl] phosphono hydrogen phosphate?
The InChIKey is ZHMOXMKIWLZOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H17O13P3/c1-4(3-7)16-6(5(2)8)17-21(12,13)19-22(14,15)18-20(9,10)11/h4-8H,3H2,1-2H3,(H,12,13)(H,14,15)(H2,9,10,11).
What are the key properties of [hydroxy-[2-hydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]phosphoryl] phosphono hydrogen phosphate?
[hydroxy-[2-hydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 390.11 g/mol, XLogP of -0.57, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[2-hydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 173223866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).