3-[(2R)-4,5,6-trihydroxy-2-methyl-2H-pyridin-1-yl]propanoic acid

C9H13NO5 — CID 98047962

IUPAC3-[(2R)-4,5,6-trihydroxy-2-methyl-2H-pyridin-1-yl]propanoic acid
SMILESC[C@@H]1C=C(O)C(O)=C(O)N1CCC(=O)O
InChIInChI=1S/C9H13NO5/c1-5-4-6(11)8(14)9(15)10(5)3-2-7(12)13/h4-5,11,14-15H,2-3H2,1H3,(H,12,13)/t5-/m1/s1
InChIKeyWKSHGVSDFXZKJJ-RXMQYKEDSA-N
MW215.20 g/mol
LogP0.89
Rot. Bonds3

About 3-[(2R)-4,5,6-trihydroxy-2-methyl-2H-pyridin-1-yl]propanoic acid

3-[(2R)-4,5,6-trihydroxy-2-methyl-2H-pyridin-1-yl]propanoic acid (PubChem CID 98047962) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is 3-[(2R)-4,5,6-trihydroxy-2-methyl-2H-pyridin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-4,5,6-trihydroxy-2-methyl-2H-pyridin-1-yl]propanoic acid
PubChem CID98047962
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name3-[(2R)-4,5,6-trihydroxy-2-methyl-2H-pyridin-1-yl]propanoic acid
SMILESC[C@@H]1C=C(O)C(O)=C(O)N1CCC(=O)O
InChIInChI=1S/C9H13NO5/c1-5-4-6(11)8(14)9(15)10(5)3-2-7(12)13/h4-5,11,14-15H,2-3H2,1H3,(H,12,13)/t5-/m1/s1
InChIKeyWKSHGVSDFXZKJJ-RXMQYKEDSA-N
XLogP0.89
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4,5,6-trihydroxy-2-methyl-2H-pyridin-1-yl]propanoic acid?
The IUPAC name of 3-[(2R)-4,5,6-trihydroxy-2-methyl-2H-pyridin-1-yl]propanoic acid (CID 98047962) is 3-[(2R)-4,5,6-trihydroxy-2-methyl-2H-pyridin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-4,5,6-trihydroxy-2-methyl-2H-pyridin-1-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-4,5,6-trihydroxy-2-methyl-2H-pyridin-1-yl]propanoic acid is C[C@@H]1C=C(O)C(O)=C(O)N1CCC(=O)O.
What is the InChIKey of 3-[(2R)-4,5,6-trihydroxy-2-methyl-2H-pyridin-1-yl]propanoic acid?
The InChIKey is WKSHGVSDFXZKJJ-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H13NO5/c1-5-4-6(11)8(14)9(15)10(5)3-2-7(12)13/h4-5,11,14-15H,2-3H2,1H3,(H,12,13)/t5-/m1/s1.
What are the key properties of 3-[(2R)-4,5,6-trihydroxy-2-methyl-2H-pyridin-1-yl]propanoic acid?
3-[(2R)-4,5,6-trihydroxy-2-methyl-2H-pyridin-1-yl]propanoic acid has a molecular weight of 215.20 g/mol, XLogP of 0.89, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4,5,6-trihydroxy-2-methyl-2H-pyridin-1-yl]propanoic acid is sourced from PubChem (CID 98047962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).