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

C9H16N2O6 — CID 11957433

IUPAC(5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid
SMILESO=C(O)C1CN2C(N1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO
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)/t3?,4-,5-,6+,7-,8?/m1/s1
InChIKeyCLJMUGBMMVBGHE-FOCKFDDASA-N
MW248.24 g/mol
LogP-3.87
Rot. Bonds2

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

(5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid (PubChem CID 11957433) has the molecular formula C9H16N2O6 and a molecular weight of 248.24 g/mol. Its IUPAC name is (5R,6R,7S,8S)-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 Name(5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid
PubChem CID11957433
Molecular FormulaC9H16N2O6
Molecular Weight248.24 g/mol
Exact Mass248.10
IUPAC Name(5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid
SMILESO=C(O)C1CN2C(N1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO
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)/t3?,4-,5-,6+,7-,8?/m1/s1
InChIKeyCLJMUGBMMVBGHE-FOCKFDDASA-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

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,8S)-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 (5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid (CID 11957433) is (5R,6R,7S,8S)-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 (5R,6R,7S,8S)-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 (5R,6R,7S,8S)-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(N1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO.
What is the InChIKey of (5R,6R,7S,8S)-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-FOCKFDDASA-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)/t3?,4-,5-,6+,7-,8?/m1/s1.
What are the key properties of (5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid?
(5R,6R,7S,8S)-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 (5R,6R,7S,8S)-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 11957433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).