3-hydroxy-2-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridine-4-carbaldehyde

C14H19NO8 — CID 18762508

IUPAC3-hydroxy-2-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridine-4-carbaldehyde
SMILESCc1ncc(COC2OC(CO)C(O)C(O)C2O)c(C=O)c1O
InChIInChI=1S/C14H19NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2-3,9,11-14,17-21H,4-5H2,1H3
InChIKeySNZCJVXCYHTPEV-UHFFFAOYSA-N
MW329.31 g/mol
LogP-1.78
Rot. Bonds5

About 3-hydroxy-2-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridine-4-carbaldehyde

3-hydroxy-2-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridine-4-carbaldehyde (PubChem CID 18762508) has the molecular formula C14H19NO8 and a molecular weight of 329.31 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-2-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridine-4-carbaldehyde
PubChem CID18762508
Molecular FormulaC14H19NO8
Molecular Weight329.31 g/mol
Exact Mass329.11
IUPAC Name3-hydroxy-2-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridine-4-carbaldehyde
SMILESCc1ncc(COC2OC(CO)C(O)C(O)C2O)c(C=O)c1O
InChIInChI=1S/C14H19NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2-3,9,11-14,17-21H,4-5H2,1H3
InChIKeySNZCJVXCYHTPEV-UHFFFAOYSA-N
XLogP-1.78
TPSA149.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 5-1.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

disodium;[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 53428451
5-(hydroxymethyl)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridine-4-carbaldehyde
CID 87258244
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(5-hydroxy-2-pyridinyl)methoxy]oxane-3,4,5-triol
CID 102593926
5-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carbaldehyde
CID 11594441
5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carbaldehyde
CID 18419660
6-amino-5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxymethyl]-1H-pyrimidin-2-one
CID 163983296
1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3-thiazol-5-yl]ethanone
CID 132602332
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
6-amino-5-[[3,4-dihydroxy-5-methoxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1H-pyrimidin-2-one
CID 155094761
1-deuterio-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 140976420
(2R,3S,5S)-2-[(6-ethenyl-3-pyridinyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90292027
2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetaldehyde
CID 102054484

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridine-4-carbaldehyde?
The IUPAC name of 3-hydroxy-2-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridine-4-carbaldehyde (CID 18762508) is 3-hydroxy-2-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridine-4-carbaldehyde.
What is the SMILES notation for 3-hydroxy-2-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridine-4-carbaldehyde?
The canonical SMILES for 3-hydroxy-2-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridine-4-carbaldehyde is Cc1ncc(COC2OC(CO)C(O)C(O)C2O)c(C=O)c1O.
What is the InChIKey of 3-hydroxy-2-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridine-4-carbaldehyde?
The InChIKey is SNZCJVXCYHTPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2-3,9,11-14,17-21H,4-5H2,1H3.
What are the key properties of 3-hydroxy-2-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridine-4-carbaldehyde?
3-hydroxy-2-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridine-4-carbaldehyde has a molecular weight of 329.31 g/mol, XLogP of -1.78, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridine-4-carbaldehyde is sourced from PubChem (CID 18762508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).