sodium;2,3-dihydroxy-4-oxo-4-phosphonatooxybutanoate;nickel(2+)

C4H4NaNiO9P — CID 175079698

IUPACsodium;2,3-dihydroxy-4-oxo-4-phosphonatooxybutanoate;nickel(2+)
SMILESO=C([O-])C(O)C(O)C(=O)OP(=O)([O-])[O-].[Na+].[Ni+2]
InChIInChI=1S/C4H7O9P.Na.Ni/c5-1(3(7)8)2(6)4(9)13-14(10,11)12;;/h1-2,5-6H,(H,7,8)(H2,10,11,12);;/q;+1;+2/p-3
InChIKeyYDOUYRZUQWILHA-UHFFFAOYSA-K
MW308.72 g/mol
LogP-8.17
Rot. Bonds4

About sodium;2,3-dihydroxy-4-oxo-4-phosphonatooxybutanoate;nickel(2+)

sodium;2,3-dihydroxy-4-oxo-4-phosphonatooxybutanoate;nickel(2+) (PubChem CID 175079698) has the molecular formula C4H4NaNiO9P and a molecular weight of 308.72 g/mol. Its IUPAC name is sodium;2,3-dihydroxy-4-oxo-4-phosphonatooxybutanoate;nickel(2+).

Molecular Properties

Compound Namesodium;2,3-dihydroxy-4-oxo-4-phosphonatooxybutanoate;nickel(2+)
PubChem CID175079698
Molecular FormulaC4H4NaNiO9P
Molecular Weight308.72 g/mol
Exact Mass307.88
IUPAC Namesodium;2,3-dihydroxy-4-oxo-4-phosphonatooxybutanoate;nickel(2+)
SMILESO=C([O-])C(O)C(O)C(=O)OP(=O)([O-])[O-].[Na+].[Ni+2]
InChIInChI=1S/C4H7O9P.Na.Ni/c5-1(3(7)8)2(6)4(9)13-14(10,11)12;;/h1-2,5-6H,(H,7,8)(H2,10,11,12);;/q;+1;+2/p-3
InChIKeyYDOUYRZUQWILHA-UHFFFAOYSA-K
XLogP-8.17
TPSA170.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 5-8.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

sodium;2,3-dihydroxybutanedioate;nickel(2+)
CID 159221608
sodium (2R,3R)-2,3-dihydroxy-4-oxo-4-oxostibanyloxybutanoate
CID 91886487
disodium;[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanoyl] phosphate
CID 154703741
magnesium;disodium;2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate
CID 6452716
CID 86636910
CID 86636910
2,3-dihydroxybutanedioate
CID 19608871
potassium 4-aminooxy-2,3-dihydroxy-4-oxobutanoate
CID 174636110
potassium 2,3-dihydroxy-4-oxo-4-oxostibanyloxybutanoate
CID 23707960
dibismuth;tris((2R,3R)-2,3-dihydroxybutanedioate)
CID 3080629
2,3-dihydroxybutanedioate;manganese(2+)
CID 22027285
dipotassium;(2R,3S)-2,3-dihydroxybutanedioate
CID 6452017
copper(1+);2,3-dihydroxy-4-methoxy-4-oxobutanoate
CID 175450123

Frequently Asked Questions

What is the IUPAC name of sodium;2,3-dihydroxy-4-oxo-4-phosphonatooxybutanoate;nickel(2+)?
The IUPAC name of sodium;2,3-dihydroxy-4-oxo-4-phosphonatooxybutanoate;nickel(2+) (CID 175079698) is sodium;2,3-dihydroxy-4-oxo-4-phosphonatooxybutanoate;nickel(2+).
What is the SMILES notation for sodium;2,3-dihydroxy-4-oxo-4-phosphonatooxybutanoate;nickel(2+)?
The canonical SMILES for sodium;2,3-dihydroxy-4-oxo-4-phosphonatooxybutanoate;nickel(2+) is O=C([O-])C(O)C(O)C(=O)OP(=O)([O-])[O-].[Na+].[Ni+2].
What is the InChIKey of sodium;2,3-dihydroxy-4-oxo-4-phosphonatooxybutanoate;nickel(2+)?
The InChIKey is YDOUYRZUQWILHA-UHFFFAOYSA-K. The full InChI is InChI=1S/C4H7O9P.Na.Ni/c5-1(3(7)8)2(6)4(9)13-14(10,11)12;;/h1-2,5-6H,(H,7,8)(H2,10,11,12);;/q;+1;+2/p-3.
What are the key properties of sodium;2,3-dihydroxy-4-oxo-4-phosphonatooxybutanoate;nickel(2+)?
sodium;2,3-dihydroxy-4-oxo-4-phosphonatooxybutanoate;nickel(2+) has a molecular weight of 308.72 g/mol, XLogP of -8.17, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,3-dihydroxy-4-oxo-4-phosphonatooxybutanoate;nickel(2+) is sourced from PubChem (CID 175079698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).