ISDA: 4JY3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 5PR

IUPAC Name: 5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylic acid

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: C8 H9 N O4

Molecular weight: 183.161

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylic acid
OpenEye OEToolkits	1.7.0	5-hydroxy-4-(hydroxymethyl)-6-methyl-pyridine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cnc(c(O)c1CO)C
SMILES_CANONICAL	CACTVS	3.370	Cc1ncc(C(O)=O)c(CO)c1O
SMILES	CACTVS	3.370	Cc1ncc(C(O)=O)c(CO)c1O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1c(c(c(cn1)C(=O)O)CO)O
SMILES	OpenEye OEToolkits	1.7.0	Cc1c(c(c(cn1)C(=O)O)CO)O
InChI	InChI	1.03	InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)
InChIKey	InChI	1.03	VJZTVPVXKYQRJZ-UHFFFAOYSA-N

Chemical Database Mapping