dialuminum;tris([(5S)-5-[(1R)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] phosphate)

C18H21Al2O27P3 — CID 10234436

IUPACdialuminum;tris([(5S)-5-[(1R)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] phosphate)
SMILESO=C1O[C@@H]([C@H](O)CO)C(=O)C1OP(=O)([O-])[O-].O=C1O[C@@H]([C@H](O)CO)C(=O)C1OP(=O)([O-])[O-].O=C1O[C@@H]([C@H](O)CO)C(=O)C1OP(=O)([O-])[O-].[Al+3].[Al+3]
InChIInChI=1S/3C6H9O9P.2Al/c3*7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;;/h3*2,4-5,7-8H,1H2,(H2,11,12,13);;/q;;;2*+3/p-6/t3*2-,4+,5?;;/m111../s1
InChIKeyXGKWTNKODVWFGI-RDEUQKIQSA-H
MW816.22 g/mol
LogP-12.62
Rot. Bonds12

About dialuminum;tris([(5S)-5-[(1R)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] phosphate)

dialuminum;tris([(5S)-5-[(1R)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] phosphate) (PubChem CID 10234436) has the molecular formula C18H21Al2O27P3 and a molecular weight of 816.22 g/mol. Its IUPAC name is dialuminum;tris([(5S)-5-[(1R)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] phosphate).

Molecular Properties

Compound Namedialuminum;tris([(5S)-5-[(1R)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] phosphate)
PubChem CID10234436
Molecular FormulaC18H21Al2O27P3
Molecular Weight816.22 g/mol
Exact Mass815.91
IUPAC Namedialuminum;tris([(5S)-5-[(1R)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] phosphate)
SMILESO=C1O[C@@H]([C@H](O)CO)C(=O)C1OP(=O)([O-])[O-].O=C1O[C@@H]([C@H](O)CO)C(=O)C1OP(=O)([O-])[O-].O=C1O[C@@H]([C@H](O)CO)C(=O)C1OP(=O)([O-])[O-].[Al+3].[Al+3]
InChIInChI=1S/3C6H9O9P.2Al/c3*7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;;/h3*2,4-5,7-8H,1H2,(H2,11,12,13);;/q;;;2*+3/p-6/t3*2-,4+,5?;;/m111../s1
InChIKeyXGKWTNKODVWFGI-RDEUQKIQSA-H
XLogP-12.62
TPSA468.75 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.22
LogP ≤ 5-12.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate
CID 7168051
[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] methyl hydrogen phosphate
CID 90707891
(5R)-5-(1,2-dihydroxyethyl)-3-hydroxy(213C)oxolane-2,4-dione
CID 71616927
[(5R)-5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] 2-heptylundecyl hydrogen phosphate
CID 91414379
[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate
CID 10127324
2-[[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxycarbonylamino]pentanedioic acid
CID 91522034
trimagnesium;tris([(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate);tris([(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] phosphate)
CID 172741152
sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate
CID 54740887
sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hydrogen phosphate
CID 23676804
tricopper;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;diphosphate
CID 173001729
trisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hydride
CID 173003936
disodium;[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen phosphate
CID 11570519

Frequently Asked Questions

What is the IUPAC name of dialuminum;tris([(5S)-5-[(1R)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] phosphate)?
The IUPAC name of dialuminum;tris([(5S)-5-[(1R)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] phosphate) (CID 10234436) is dialuminum;tris([(5S)-5-[(1R)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] phosphate).
What is the SMILES notation for dialuminum;tris([(5S)-5-[(1R)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] phosphate)?
The canonical SMILES for dialuminum;tris([(5S)-5-[(1R)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] phosphate) is O=C1O[C@@H]([C@H](O)CO)C(=O)C1OP(=O)([O-])[O-].O=C1O[C@@H]([C@H](O)CO)C(=O)C1OP(=O)([O-])[O-].O=C1O[C@@H]([C@H](O)CO)C(=O)C1OP(=O)([O-])[O-].[Al+3].[Al+3].
What is the InChIKey of dialuminum;tris([(5S)-5-[(1R)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] phosphate)?
The InChIKey is XGKWTNKODVWFGI-RDEUQKIQSA-H. The full InChI is InChI=1S/3C6H9O9P.2Al/c3*7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;;/h3*2,4-5,7-8H,1H2,(H2,11,12,13);;/q;;;2*+3/p-6/t3*2-,4+,5?;;/m111../s1.
What are the key properties of dialuminum;tris([(5S)-5-[(1R)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] phosphate)?
dialuminum;tris([(5S)-5-[(1R)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] phosphate) has a molecular weight of 816.22 g/mol, XLogP of -12.62, 12 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;tris([(5S)-5-[(1R)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] phosphate) is sourced from PubChem (CID 10234436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).