dialuminum;tris([(3S,4R)-3,4,5-trihydroxypentanoyl] phosphate)

C15H27Al2O24P3 — CID 23569196

IUPACdialuminum;tris([(3S,4R)-3,4,5-trihydroxypentanoyl] phosphate)
SMILESO=C(C[C@H](O)[C@H](O)CO)OP(=O)([O-])[O-].O=C(C[C@H](O)[C@H](O)CO)OP(=O)([O-])[O-].O=C(C[C@H](O)[C@H](O)CO)OP(=O)([O-])[O-].[Al+3].[Al+3]
InChIInChI=1S/3C5H11O8P.2Al/c3*6-2-4(8)3(7)1-5(9)13-14(10,11)12;;/h3*3-4,6-8H,1-2H2,(H2,10,11,12);;/q;;;2*+3/p-6/t3*3-,4+;;/m000../s1
InChIKeyVRNYQMABWAWYTE-RGGLWJHOSA-H
MW738.24 g/mol
LogP-11.37
Rot. Bonds15

About dialuminum;tris([(3S,4R)-3,4,5-trihydroxypentanoyl] phosphate)

dialuminum;tris([(3S,4R)-3,4,5-trihydroxypentanoyl] phosphate) (PubChem CID 23569196) has the molecular formula C15H27Al2O24P3 and a molecular weight of 738.24 g/mol. Its IUPAC name is dialuminum;tris([(3S,4R)-3,4,5-trihydroxypentanoyl] phosphate).

Molecular Properties

Compound Namedialuminum;tris([(3S,4R)-3,4,5-trihydroxypentanoyl] phosphate)
PubChem CID23569196
Molecular FormulaC15H27Al2O24P3
Molecular Weight738.24 g/mol
Exact Mass737.97
IUPAC Namedialuminum;tris([(3S,4R)-3,4,5-trihydroxypentanoyl] phosphate)
SMILESO=C(C[C@H](O)[C@H](O)CO)OP(=O)([O-])[O-].O=C(C[C@H](O)[C@H](O)CO)OP(=O)([O-])[O-].O=C(C[C@H](O)[C@H](O)CO)OP(=O)([O-])[O-].[Al+3].[Al+3]
InChIInChI=1S/3C5H11O8P.2Al/c3*6-2-4(8)3(7)1-5(9)13-14(10,11)12;;/h3*3-4,6-8H,1-2H2,(H2,10,11,12);;/q;;;2*+3/p-6/t3*3-,4+;;/m000../s1
InChIKeyVRNYQMABWAWYTE-RGGLWJHOSA-H
XLogP-11.37
TPSA450.54 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.24
LogP ≤ 5-11.37
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

calcium (2-aminoacetyl) phosphate
CID 170308225
dipotassium;(2-aminoacetyl) phosphate
CID 22483641
calcium propanoyl phosphate
CID 141372314
[(2S,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] phosphate
CID 23421203
disodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate
CID 164512399
barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate
CID 117072657
[(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate
CID 134820516
phosphoric acid;(2R,4R,5R)-2,4,5,6-tetrahydroxyhexanoic acid
CID 87191491
pentanoyl phosphate
CID 149253052
ethanol;3,4,5-trihydroxypentanoic acid
CID 87968346
(2R,3R,5R)-hexane-1,2,3,5,6-pentol
CID 6451627
[(2S)-2,3-dihydroxypropyl] phosphate
CID 7048685

Frequently Asked Questions

What is the IUPAC name of dialuminum;tris([(3S,4R)-3,4,5-trihydroxypentanoyl] phosphate)?
The IUPAC name of dialuminum;tris([(3S,4R)-3,4,5-trihydroxypentanoyl] phosphate) (CID 23569196) is dialuminum;tris([(3S,4R)-3,4,5-trihydroxypentanoyl] phosphate).
What is the SMILES notation for dialuminum;tris([(3S,4R)-3,4,5-trihydroxypentanoyl] phosphate)?
The canonical SMILES for dialuminum;tris([(3S,4R)-3,4,5-trihydroxypentanoyl] phosphate) is O=C(C[C@H](O)[C@H](O)CO)OP(=O)([O-])[O-].O=C(C[C@H](O)[C@H](O)CO)OP(=O)([O-])[O-].O=C(C[C@H](O)[C@H](O)CO)OP(=O)([O-])[O-].[Al+3].[Al+3].
What is the InChIKey of dialuminum;tris([(3S,4R)-3,4,5-trihydroxypentanoyl] phosphate)?
The InChIKey is VRNYQMABWAWYTE-RGGLWJHOSA-H. The full InChI is InChI=1S/3C5H11O8P.2Al/c3*6-2-4(8)3(7)1-5(9)13-14(10,11)12;;/h3*3-4,6-8H,1-2H2,(H2,10,11,12);;/q;;;2*+3/p-6/t3*3-,4+;;/m000../s1.
What are the key properties of dialuminum;tris([(3S,4R)-3,4,5-trihydroxypentanoyl] phosphate)?
dialuminum;tris([(3S,4R)-3,4,5-trihydroxypentanoyl] phosphate) has a molecular weight of 738.24 g/mol, XLogP of -11.37, 15 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;tris([(3S,4R)-3,4,5-trihydroxypentanoyl] phosphate) is sourced from PubChem (CID 23569196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).