2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoic acid

C10H13NO6 — CID 170825381

IUPAC2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoic acid
SMILESCc1ncc(CO)c(C(O)C(O)C(=O)O)c1O
InChIInChI=1S/C10H13NO6/c1-4-7(13)6(5(3-12)2-11-4)8(14)9(15)10(16)17/h2,8-9,12-15H,3H2,1H3,(H,16,17)
InChIKeyZUFNQZHKBAPVIK-UHFFFAOYSA-N
MW243.21 g/mol
LogP-0.93
Rot. Bonds4

About 2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoic acid

2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoic acid (PubChem CID 170825381) has the molecular formula C10H13NO6 and a molecular weight of 243.21 g/mol. Its IUPAC name is 2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoic acid
PubChem CID170825381
Molecular FormulaC10H13NO6
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoic acid
SMILESCc1ncc(CO)c(C(O)C(O)C(=O)O)c1O
InChIInChI=1S/C10H13NO6/c1-4-7(13)6(5(3-12)2-11-4)8(14)9(15)10(16)17/h2,8-9,12-15H,3H2,1H3,(H,16,17)
InChIKeyZUFNQZHKBAPVIK-UHFFFAOYSA-N
XLogP-0.93
TPSA131.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 5-0.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoic acid?
The IUPAC name of 2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoic acid (CID 170825381) is 2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoic acid.
What is the SMILES notation for 2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoic acid?
The canonical SMILES for 2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoic acid is Cc1ncc(CO)c(C(O)C(O)C(=O)O)c1O.
What is the InChIKey of 2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoic acid?
The InChIKey is ZUFNQZHKBAPVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO6/c1-4-7(13)6(5(3-12)2-11-4)8(14)9(15)10(16)17/h2,8-9,12-15H,3H2,1H3,(H,16,17).
What are the key properties of 2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoic acid?
2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoic acid has a molecular weight of 243.21 g/mol, XLogP of -0.93, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoic acid is sourced from PubChem (CID 170825381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).