CID 131881916

C6H27BaO16P — CID 131881916

IUPAC—
SMILESO.O.O.O.O.O.O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.[Ba]
InChIInChI=1S/C6H13O9P.Ba.7H2O/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;;;;;;;/h1,3-6,8-11H,2H2,(H2,12,13,14);;7*1H2/t3-,4+,5+,6+;;;;;;;;/m0......../s1
InChIKeyQFKXKACDUKZIMZ-WEEPEOOHSA-N
MW523.57 g/mol
LogP-9.42
Rot. Bonds7

About CID 131881916

CID 131881916 (PubChem CID 131881916) has the molecular formula C6H27BaO16P and a molecular weight of 523.57 g/mol.

Molecular Properties

Compound NameCID 131881916
PubChem CID131881916
Molecular FormulaC6H27BaO16P
Molecular Weight523.57 g/mol
Exact Mass524.01
IUPAC Name—
SMILESO.O.O.O.O.O.O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.[Ba]
InChIInChI=1S/C6H13O9P.Ba.7H2O/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;;;;;;;/h1,3-6,8-11H,2H2,(H2,12,13,14);;7*1H2/t3-,4+,5+,6+;;;;;;;;/m0......../s1
InChIKeyQFKXKACDUKZIMZ-WEEPEOOHSA-N
XLogP-9.42
TPSA385.25 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 5-9.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 156594754
CID 156594754
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417
CID 89401296
CID 89401296
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo(513C)pentyl] dihydrogen phosphate
CID 14029335
2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 170312997
O-methylhydroxylamine;bis([(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate)
CID 87931146
O-methylhydroxylamine;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87280261
(2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate
CID 162052585
O-methylhydroxylamine;[(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate
CID 87279976
[(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate
CID 46936836
(2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid
CID 175031985
2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 175010612

Frequently Asked Questions

What is the IUPAC name of CID 131881916?
The IUPAC name of CID 131881916 (CID 131881916) is not available.
What is the SMILES notation for CID 131881916?
The canonical SMILES for CID 131881916 is O.O.O.O.O.O.O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.[Ba].
What is the InChIKey of CID 131881916?
The InChIKey is QFKXKACDUKZIMZ-WEEPEOOHSA-N. The full InChI is InChI=1S/C6H13O9P.Ba.7H2O/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;;;;;;;/h1,3-6,8-11H,2H2,(H2,12,13,14);;7*1H2/t3-,4+,5+,6+;;;;;;;;/m0......../s1.
What are the key properties of CID 131881916?
CID 131881916 has a molecular weight of 523.57 g/mol, XLogP of -9.42, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131881916 is sourced from PubChem (CID 131881916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).