dicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate

C6H7Ca2O11P — CID 174594443

IUPACdicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate
SMILESO=C([O-])CC(O)(CC(=O)O)C(=O)O.O=P([O-])([O-])[O-].[Ca+2].[Ca+2]
InChIInChI=1S/C6H8O7.2Ca.H3O4P/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;(H3,1,2,3,4)/q;2*+2;/p-4
InChIKeySYULTVPPHVELCW-UHFFFAOYSA-J
MW366.24 g/mol
LogP-6.17
Rot. Bonds5

About dicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate

dicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate (PubChem CID 174594443) has the molecular formula C6H7Ca2O11P and a molecular weight of 366.24 g/mol. Its IUPAC name is dicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate.

Molecular Properties

Compound Namedicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate
PubChem CID174594443
Molecular FormulaC6H7Ca2O11P
Molecular Weight366.24 g/mol
Exact Mass365.90
IUPAC Namedicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate
SMILESO=C([O-])CC(O)(CC(=O)O)C(=O)O.O=P([O-])([O-])[O-].[Ca+2].[Ca+2]
InChIInChI=1S/C6H8O7.2Ca.H3O4P/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;(H3,1,2,3,4)/q;2*+2;/p-4
InChIKeySYULTVPPHVELCW-UHFFFAOYSA-J
XLogP-6.17
TPSA221.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 5-6.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 161442924
trisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate
CID 140592938
trisodium;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphate
CID 22561562
diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158907064
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
potassium;carbonic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 158416399
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173301811
diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate
CID 176896152
dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate
CID 158635145
disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride
CID 159592438
sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 173271021
3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)
CID 158572347

Frequently Asked Questions

What is the IUPAC name of dicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate?
The IUPAC name of dicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate (CID 174594443) is dicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate.
What is the SMILES notation for dicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate?
The canonical SMILES for dicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate is O=C([O-])CC(O)(CC(=O)O)C(=O)O.O=P([O-])([O-])[O-].[Ca+2].[Ca+2].
What is the InChIKey of dicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate?
The InChIKey is SYULTVPPHVELCW-UHFFFAOYSA-J. The full InChI is InChI=1S/C6H8O7.2Ca.H3O4P/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;(H3,1,2,3,4)/q;2*+2;/p-4.
What are the key properties of dicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate?
dicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate has a molecular weight of 366.24 g/mol, XLogP of -6.17, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate is sourced from PubChem (CID 174594443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).