barium(2+);(2,3,4-trihydroxy-5-oxopentyl) phosphate;hexahydrate

C5H21BaO14P — CID 171035174

IUPACbarium(2+);(2,3,4-trihydroxy-5-oxopentyl) phosphate;hexahydrate
SMILESO.O.O.O.O.O.O=CC(O)C(O)C(O)COP(=O)([O-])[O-].[Ba+2]
InChIInChI=1S/C5H11O8P.Ba.6H2O/c6-1-3(7)5(9)4(8)2-13-14(10,11)12;;;;;;;/h1,3-5,7-9H,2H2,(H2,10,11,12);;6*1H2/q;+2;;;;;;/p-2
InChIKeyWUZJSCGFQURQNK-UHFFFAOYSA-L
MW473.51 g/mol
LogP-9.22
Rot. Bonds6

About barium(2+);(2,3,4-trihydroxy-5-oxopentyl) phosphate;hexahydrate

barium(2+);(2,3,4-trihydroxy-5-oxopentyl) phosphate;hexahydrate (PubChem CID 171035174) has the molecular formula C5H21BaO14P and a molecular weight of 473.51 g/mol. Its IUPAC name is barium(2+);(2,3,4-trihydroxy-5-oxopentyl) phosphate;hexahydrate.

Molecular Properties

Compound Namebarium(2+);(2,3,4-trihydroxy-5-oxopentyl) phosphate;hexahydrate
PubChem CID171035174
Molecular FormulaC5H21BaO14P
Molecular Weight473.51 g/mol
Exact Mass473.97
IUPAC Namebarium(2+);(2,3,4-trihydroxy-5-oxopentyl) phosphate;hexahydrate
SMILESO.O.O.O.O.O.O=CC(O)C(O)C(O)COP(=O)([O-])[O-].[Ba+2]
InChIInChI=1S/C5H11O8P.Ba.6H2O/c6-1-3(7)5(9)4(8)2-13-14(10,11)12;;;;;;;/h1,3-5,7-9H,2H2,(H2,10,11,12);;6*1H2/q;+2;;;;;;/p-2
InChIKeyWUZJSCGFQURQNK-UHFFFAOYSA-L
XLogP-9.22
TPSA339.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 5-9.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate
CID 172676675
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo(513C)pentyl] dihydrogen phosphate
CID 14029335
potassium (2,3,4,5-tetrahydroxy-6-oxohexyl) hydrogen phosphate
CID 171320667
[(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate
CID 46878412
barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate
CID 117072657
CID 131881916
CID 131881916
CID 156594754
CID 156594754
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417
dimethyl (2,3,4,5-tetrahydroxy-6-oxohexyl) phosphate
CID 58974542
(2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate
CID 162052585
CID 89401296
CID 89401296
O-methylhydroxylamine;[(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate
CID 87279976

Frequently Asked Questions

What is the IUPAC name of barium(2+);(2,3,4-trihydroxy-5-oxopentyl) phosphate;hexahydrate?
The IUPAC name of barium(2+);(2,3,4-trihydroxy-5-oxopentyl) phosphate;hexahydrate (CID 171035174) is barium(2+);(2,3,4-trihydroxy-5-oxopentyl) phosphate;hexahydrate.
What is the SMILES notation for barium(2+);(2,3,4-trihydroxy-5-oxopentyl) phosphate;hexahydrate?
The canonical SMILES for barium(2+);(2,3,4-trihydroxy-5-oxopentyl) phosphate;hexahydrate is O.O.O.O.O.O.O=CC(O)C(O)C(O)COP(=O)([O-])[O-].[Ba+2].
What is the InChIKey of barium(2+);(2,3,4-trihydroxy-5-oxopentyl) phosphate;hexahydrate?
The InChIKey is WUZJSCGFQURQNK-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H11O8P.Ba.6H2O/c6-1-3(7)5(9)4(8)2-13-14(10,11)12;;;;;;;/h1,3-5,7-9H,2H2,(H2,10,11,12);;6*1H2/q;+2;;;;;;/p-2.
What are the key properties of barium(2+);(2,3,4-trihydroxy-5-oxopentyl) phosphate;hexahydrate?
barium(2+);(2,3,4-trihydroxy-5-oxopentyl) phosphate;hexahydrate has a molecular weight of 473.51 g/mol, XLogP of -9.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);(2,3,4-trihydroxy-5-oxopentyl) phosphate;hexahydrate is sourced from PubChem (CID 171035174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).