3-carboxy-3,5-dihydroxy-5-oxopentanoate;1H-imidazol-3-ium

C9H12N2O7 — CID 71257721

IUPAC3-carboxy-3,5-dihydroxy-5-oxopentanoate;1H-imidazol-3-ium
SMILESO=C([O-])CC(O)(CC(=O)O)C(=O)O.c1c[nH+]c[nH]1
InChIInChI=1S/C6H8O7.C3H4N2/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-5-3-4-1/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-3H,(H,4,5)
InChIKeyJFLWZRZESMQKGI-UHFFFAOYSA-N
MW260.20 g/mol
LogP-2.75
Rot. Bonds5

About 3-carboxy-3,5-dihydroxy-5-oxopentanoate;1H-imidazol-3-ium

3-carboxy-3,5-dihydroxy-5-oxopentanoate;1H-imidazol-3-ium (PubChem CID 71257721) has the molecular formula C9H12N2O7 and a molecular weight of 260.20 g/mol. Its IUPAC name is 3-carboxy-3,5-dihydroxy-5-oxopentanoate;1H-imidazol-3-ium.

Molecular Properties

Compound Name3-carboxy-3,5-dihydroxy-5-oxopentanoate;1H-imidazol-3-ium
PubChem CID71257721
Molecular FormulaC9H12N2O7
Molecular Weight260.20 g/mol
Exact Mass260.06
IUPAC Name3-carboxy-3,5-dihydroxy-5-oxopentanoate;1H-imidazol-3-ium
SMILESO=C([O-])CC(O)(CC(=O)O)C(=O)O.c1c[nH+]c[nH]1
InChIInChI=1S/C6H8O7.C3H4N2/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-5-3-4-1/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-3H,(H,4,5)
InChIKeyJFLWZRZESMQKGI-UHFFFAOYSA-N
XLogP-2.75
TPSA164.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 5-2.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158907064
calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 161442924
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
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
trizinc;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 173326194
3-carboxy-3-hydroxypentanedioate;strontium-87(2+)
CID 172866726
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate
CID 173324118

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;1H-imidazol-3-ium?
The IUPAC name of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;1H-imidazol-3-ium (CID 71257721) is 3-carboxy-3,5-dihydroxy-5-oxopentanoate;1H-imidazol-3-ium.
What is the SMILES notation for 3-carboxy-3,5-dihydroxy-5-oxopentanoate;1H-imidazol-3-ium?
The canonical SMILES for 3-carboxy-3,5-dihydroxy-5-oxopentanoate;1H-imidazol-3-ium is O=C([O-])CC(O)(CC(=O)O)C(=O)O.c1c[nH+]c[nH]1.
What is the InChIKey of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;1H-imidazol-3-ium?
The InChIKey is JFLWZRZESMQKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C3H4N2/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-5-3-4-1/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-3H,(H,4,5).
What are the key properties of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;1H-imidazol-3-ium?
3-carboxy-3,5-dihydroxy-5-oxopentanoate;1H-imidazol-3-ium has a molecular weight of 260.20 g/mol, XLogP of -2.75, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-3,5-dihydroxy-5-oxopentanoate;1H-imidazol-3-ium is sourced from PubChem (CID 71257721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).