GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT

C12H26Ba3O20P2 — CID 126960458

IUPAC—
SMILESO=C(O)C(O)C(O)C(O)C(O)COP(=O)(O)O.O=C(O)C(O)C(O)C(O)C(O)COP(=O)(O)O.[Ba].[Ba].[Ba]
InChIInChI=1S/2C6H13O10P.3Ba/c2*7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12;;;/h2*2-5,7-10H,1H2,(H,11,12)(H2,13,14,15);;;
InChIKeySRFKOOBOYWLCSR-UHFFFAOYSA-N
MW964.25 g/mol
LogP-7.89
Rot. Bonds14

About GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT

GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT (PubChem CID 126960458) has the molecular formula C12H26Ba3O20P2 and a molecular weight of 964.25 g/mol.

Molecular Properties

Compound NameGLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT
PubChem CID126960458
Molecular FormulaC12H26Ba3O20P2
Molecular Weight964.25 g/mol
Exact Mass965.77
IUPAC Name—
SMILESO=C(O)C(O)C(O)C(O)C(O)COP(=O)(O)O.O=C(O)C(O)C(O)C(O)C(O)COP(=O)(O)O.[Ba].[Ba].[Ba]
InChIInChI=1S/2C6H13O10P.3Ba/c2*7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12;;;/h2*2-5,7-10H,1H2,(H,11,12)(H2,13,14,15);;;
InChIKeySRFKOOBOYWLCSR-UHFFFAOYSA-N
XLogP-7.89
TPSA369.96 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.25
LogP ≤ 5-7.89
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 175010612
(6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 175056862
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl] dihydrogen phosphate
CID 15942876
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate
CID 132606689
[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
CID 135053948
2-ethylhexan-1-ol;2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid
CID 175553012
[2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentyl] dihydrogen phosphate
CID 3286786
(6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate
CID 175109402
2-amino-3-hydroxy-4-phosphonooxybutanoic acid
CID 1007
[(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate
CID 156618029
CID 131881916
CID 131881916

Frequently Asked Questions

What is the IUPAC name of GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT?
The IUPAC name of GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT (CID 126960458) is not available.
What is the SMILES notation for GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT?
The canonical SMILES for GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT is O=C(O)C(O)C(O)C(O)C(O)COP(=O)(O)O.O=C(O)C(O)C(O)C(O)C(O)COP(=O)(O)O.[Ba].[Ba].[Ba].
What is the InChIKey of GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT?
The InChIKey is SRFKOOBOYWLCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H13O10P.3Ba/c2*7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12;;;/h2*2-5,7-10H,1H2,(H,11,12)(H2,13,14,15);;;.
What are the key properties of GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT?
GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT has a molecular weight of 964.25 g/mol, XLogP of -7.89, 14 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT is sourced from PubChem (CID 126960458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).