1-hydroxy-2,6-bis(hydroxymethyl)-2,3,4,5-tetrahydropyridin-1-ium-3,4,5-triol

C7H14NO6+ — CID 71148369

IUPAC1-hydroxy-2,6-bis(hydroxymethyl)-2,3,4,5-tetrahydropyridin-1-ium-3,4,5-triol
SMILESOCC1=[N+](O)C(CO)C(O)C(O)C1O
InChIInChI=1S/C7H14NO6/c9-1-3-5(11)7(13)6(12)4(2-10)8(3)14/h3,5-7,9-14H,1-2H2/q+1
InChIKeyCDVLQGYRFFRRPD-UHFFFAOYSA-N
MW208.19 g/mol
LogP-3.72
Rot. Bonds2

About 1-hydroxy-2,6-bis(hydroxymethyl)-2,3,4,5-tetrahydropyridin-1-ium-3,4,5-triol

1-hydroxy-2,6-bis(hydroxymethyl)-2,3,4,5-tetrahydropyridin-1-ium-3,4,5-triol (PubChem CID 71148369) has the molecular formula C7H14NO6+ and a molecular weight of 208.19 g/mol. Its IUPAC name is 1-hydroxy-2,6-bis(hydroxymethyl)-2,3,4,5-tetrahydropyridin-1-ium-3,4,5-triol.

Molecular Properties

Compound Name1-hydroxy-2,6-bis(hydroxymethyl)-2,3,4,5-tetrahydropyridin-1-ium-3,4,5-triol
PubChem CID71148369
Molecular FormulaC7H14NO6+
Molecular Weight208.19 g/mol
Exact Mass208.08
IUPAC Name1-hydroxy-2,6-bis(hydroxymethyl)-2,3,4,5-tetrahydropyridin-1-ium-3,4,5-triol
SMILESOCC1=[N+](O)C(CO)C(O)C(O)C1O
InChIInChI=1S/C7H14NO6/c9-1-3-5(11)7(13)6(12)4(2-10)8(3)14/h3,5-7,9-14H,1-2H2/q+1
InChIKeyCDVLQGYRFFRRPD-UHFFFAOYSA-N
XLogP-3.72
TPSA124.39 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500208.19
LogP ≤ 5-3.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-hydroxy-2,6-bis(hydroxymethyl)-2,3,4,5-tetrahydropyridin-1-ium-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2,6-bis(hydroxymethyl)-2,3,4,5-tetrahydropyridin-1-ium-3,4,5-triol?
The IUPAC name of 1-hydroxy-2,6-bis(hydroxymethyl)-2,3,4,5-tetrahydropyridin-1-ium-3,4,5-triol (CID 71148369) is 1-hydroxy-2,6-bis(hydroxymethyl)-2,3,4,5-tetrahydropyridin-1-ium-3,4,5-triol.
What is the SMILES notation for 1-hydroxy-2,6-bis(hydroxymethyl)-2,3,4,5-tetrahydropyridin-1-ium-3,4,5-triol?
The canonical SMILES for 1-hydroxy-2,6-bis(hydroxymethyl)-2,3,4,5-tetrahydropyridin-1-ium-3,4,5-triol is OCC1=[N+](O)C(CO)C(O)C(O)C1O.
What is the InChIKey of 1-hydroxy-2,6-bis(hydroxymethyl)-2,3,4,5-tetrahydropyridin-1-ium-3,4,5-triol?
The InChIKey is CDVLQGYRFFRRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO6/c9-1-3-5(11)7(13)6(12)4(2-10)8(3)14/h3,5-7,9-14H,1-2H2/q+1.
What are the key properties of 1-hydroxy-2,6-bis(hydroxymethyl)-2,3,4,5-tetrahydropyridin-1-ium-3,4,5-triol?
1-hydroxy-2,6-bis(hydroxymethyl)-2,3,4,5-tetrahydropyridin-1-ium-3,4,5-triol has a molecular weight of 208.19 g/mol, XLogP of -3.72, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2,6-bis(hydroxymethyl)-2,3,4,5-tetrahydropyridin-1-ium-3,4,5-triol is sourced from PubChem (CID 71148369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).