5-(hydroxymethyl)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridine-4-carbaldehyde

C14H19NO8 — CID 87258244

IUPAC5-(hydroxymethyl)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridine-4-carbaldehyde
SMILESCc1ncc(CO)c(C=O)c1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H19NO8/c1-6-13(8(4-17)7(3-16)2-15-6)23-14-12(21)11(20)10(19)9(5-18)22-14/h2,4,9-12,14,16,18-21H,3,5H2,1H3/t9-,10-,11+,12-,14-/m1/s1
InChIKeyXQQIPMCOWQBRDZ-YGEZULPYSA-N
MW329.31 g/mol
LogP-2.13
Rot. Bonds5

About 5-(hydroxymethyl)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridine-4-carbaldehyde

5-(hydroxymethyl)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridine-4-carbaldehyde (PubChem CID 87258244) has the molecular formula C14H19NO8 and a molecular weight of 329.31 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridine-4-carbaldehyde.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridine-4-carbaldehyde
PubChem CID87258244
Molecular FormulaC14H19NO8
Molecular Weight329.31 g/mol
Exact Mass329.11
IUPAC Name5-(hydroxymethyl)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridine-4-carbaldehyde
SMILESCc1ncc(CO)c(C=O)c1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H19NO8/c1-6-13(8(4-17)7(3-16)2-15-6)23-14-12(21)11(20)10(19)9(5-18)22-14/h2,4,9-12,14,16,18-21H,3,5H2,1H3/t9-,10-,11+,12-,14-/m1/s1
InChIKeyXQQIPMCOWQBRDZ-YGEZULPYSA-N
XLogP-2.13
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 ≤ 5-2.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridine-4-carbaldehyde?
The IUPAC name of 5-(hydroxymethyl)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridine-4-carbaldehyde (CID 87258244) is 5-(hydroxymethyl)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridine-4-carbaldehyde.
What is the SMILES notation for 5-(hydroxymethyl)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridine-4-carbaldehyde?
The canonical SMILES for 5-(hydroxymethyl)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridine-4-carbaldehyde is Cc1ncc(CO)c(C=O)c1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 5-(hydroxymethyl)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridine-4-carbaldehyde?
The InChIKey is XQQIPMCOWQBRDZ-YGEZULPYSA-N. The full InChI is InChI=1S/C14H19NO8/c1-6-13(8(4-17)7(3-16)2-15-6)23-14-12(21)11(20)10(19)9(5-18)22-14/h2,4,9-12,14,16,18-21H,3,5H2,1H3/t9-,10-,11+,12-,14-/m1/s1.
What are the key properties of 5-(hydroxymethyl)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridine-4-carbaldehyde?
5-(hydroxymethyl)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridine-4-carbaldehyde has a molecular weight of 329.31 g/mol, XLogP of -2.13, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridine-4-carbaldehyde is sourced from PubChem (CID 87258244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).