6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid

C9H16N2O6 — CID 73153233

IUPAC6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid
SMILESO=C(O)C1CN2C(CO)C(O)C(O)C(O)C2N1
InChIInChI=1S/C9H16N2O6/c12-2-4-5(13)6(14)7(15)8-10-3(9(16)17)1-11(4)8/h3-8,10,12-15H,1-2H2,(H,16,17)
InChIKeyCLJMUGBMMVBGHE-UHFFFAOYSA-N
MW248.24 g/mol
LogP-3.87
Rot. Bonds2

About 6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid

6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid (PubChem CID 73153233) has the molecular formula C9H16N2O6 and a molecular weight of 248.24 g/mol. Its IUPAC name is 6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid
PubChem CID73153233
Molecular FormulaC9H16N2O6
Molecular Weight248.24 g/mol
Exact Mass248.10
IUPAC Name6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid
SMILESO=C(O)C1CN2C(CO)C(O)C(O)C(O)C2N1
InChIInChI=1S/C9H16N2O6/c12-2-4-5(13)6(14)7(15)8-10-3(9(16)17)1-11(4)8/h3-8,10,12-15H,1-2H2,(H,16,17)
InChIKeyCLJMUGBMMVBGHE-UHFFFAOYSA-N
XLogP-3.87
TPSA133.49 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.24
LogP ≤ 5-3.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid?
The IUPAC name of 6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid (CID 73153233) is 6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid.
What is the SMILES notation for 6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid?
The canonical SMILES for 6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid is O=C(O)C1CN2C(CO)C(O)C(O)C(O)C2N1.
What is the InChIKey of 6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid?
The InChIKey is CLJMUGBMMVBGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O6/c12-2-4-5(13)6(14)7(15)8-10-3(9(16)17)1-11(4)8/h3-8,10,12-15H,1-2H2,(H,16,17).
What are the key properties of 6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid?
6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of -3.87, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid is sourced from PubChem (CID 73153233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).