3-methyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate

C8H12N2O6 — CID 139045355

IUPAC3-methyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate
SMILESC[n+]1cc[nH]c1.O=C([O-])[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C4H6N2.C4H6O6/c1-6-3-2-5-4-6;5-1(3(7)8)2(6)4(9)10/h2-4H,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.0/s1
InChIKeyABHSGJJXANWKAU-WUUYCOTASA-N
MW232.19 g/mol
LogP-3.62
Rot. Bonds3

About 3-methyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate

3-methyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate (PubChem CID 139045355) has the molecular formula C8H12N2O6 and a molecular weight of 232.19 g/mol. Its IUPAC name is 3-methyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate.

Molecular Properties

Compound Name3-methyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate
PubChem CID139045355
Molecular FormulaC8H12N2O6
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Name3-methyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate
SMILESC[n+]1cc[nH]c1.O=C([O-])[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C4H6N2.C4H6O6/c1-6-3-2-5-4-6;5-1(3(7)8)2(6)4(9)10/h2-4H,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.0/s1
InChIKeyABHSGJJXANWKAU-WUUYCOTASA-N
XLogP-3.62
TPSA137.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-3.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-methyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate?
The IUPAC name of 3-methyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate (CID 139045355) is 3-methyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate.
What is the SMILES notation for 3-methyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate?
The canonical SMILES for 3-methyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate is C[n+]1cc[nH]c1.O=C([O-])[C@@H](O)[C@H](O)C(=O)O.
What is the InChIKey of 3-methyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate?
The InChIKey is ABHSGJJXANWKAU-WUUYCOTASA-N. The full InChI is InChI=1S/C4H6N2.C4H6O6/c1-6-3-2-5-4-6;5-1(3(7)8)2(6)4(9)10/h2-4H,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.0/s1.
What are the key properties of 3-methyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate?
3-methyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate has a molecular weight of 232.19 g/mol, XLogP of -3.62, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-imidazol-3-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate is sourced from PubChem (CID 139045355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).