ISDA: 4CUR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: LA7

IUPAC Name: 2-(hydroxymethyl)-6-methylpyridin-3-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccncc1

InChI: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H

InChI Key: JUJWROOIHBZHMG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C7 H9 N O2

Molecular weight: 139.152

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-(hydroxymethyl)-6-methylpyridin-3-ol
OpenEye OEToolkits	1.7.6	2-(hydroxymethyl)-6-methyl-pyridin-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(nc1CO)C
InChI	InChI	1.03	InChI=1S/C7H9NO2/c1-5-2-3-7(10)6(4-9)8-5/h2-3,9-10H,4H2,1H3
InChIKey	InChI	1.03	PAGTXDLKXRBHFL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(O)c(CO)n1
SMILES	CACTVS	3.385	Cc1ccc(O)c(CO)n1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(c(n1)CO)O
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(c(n1)CO)O

Chemical Database Mapping