4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid

C14H21NO7 — CID 175280730

IUPAC4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid
SMILESCc1ncc(CO)c(CO)c1O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C8H11NO3.C6H10O4/c1-5-8(12)7(4-11)6(3-10)2-9-5;7-5(8)3-1-2-4-6(9)10/h2,10-12H,3-4H2,1H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyWLUFEEDYANFLGA-UHFFFAOYSA-N
MW315.32 g/mol
LogP0.80
Rot. Bonds7

About 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid

4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid (PubChem CID 175280730) has the molecular formula C14H21NO7 and a molecular weight of 315.32 g/mol. Its IUPAC name is 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid.

Molecular Properties

Compound Name4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid
PubChem CID175280730
Molecular FormulaC14H21NO7
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Name4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid
SMILESCc1ncc(CO)c(CO)c1O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C8H11NO3.C6H10O4/c1-5-8(12)7(4-11)6(3-10)2-9-5;7-5(8)3-1-2-4-6(9)10/h2,10-12H,3-4H2,1H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyWLUFEEDYANFLGA-UHFFFAOYSA-N
XLogP0.80
TPSA148.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;ethanol
CID 68776255
calcium;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;hydrochloride
CID 173372582
hexadecanoic acid;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
CID 18698996
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrobromide
CID 172706015
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrochloride
CID 158319620
4-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-1-sulfanylbutan-2-one
CID 58139381
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;1H-imidazole
CID 158995551
ethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate
CID 71252994
4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methoxymethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
CID 171380537
potassium;hydride;5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
CID 174533027
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 44628823
ethane;5-(hydroxymethyl)-2-methyl-4-(methylaminomethyl)pyridin-3-ol
CID 144604155

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid?
The IUPAC name of 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid (CID 175280730) is 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid.
What is the SMILES notation for 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid?
The canonical SMILES for 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid is Cc1ncc(CO)c(CO)c1O.O=C(O)CCCCC(=O)O.
What is the InChIKey of 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid?
The InChIKey is WLUFEEDYANFLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3.C6H10O4/c1-5-8(12)7(4-11)6(3-10)2-9-5;7-5(8)3-1-2-4-6(9)10/h2,10-12H,3-4H2,1H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid?
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid has a molecular weight of 315.32 g/mol, XLogP of 0.80, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid is sourced from PubChem (CID 175280730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).