ISDA: 4EN4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: GT0

IUPAC Name: 5-(hydroxymethyl)-4-(methoxymethyl)-2-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: C9 H13 N O3

Molecular weight: 183.204

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	5-(hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol
OpenEye OEToolkits	1.7.6	5-(hydroxymethyl)-4-(methoxymethyl)-2-methyl-pyridin-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1c(c(cnc1C)CO)COC
InChI	InChI	1.03	InChI=1S/C9H13NO3/c1-6-9(12)8(5-13-2)7(4-11)3-10-6/h3,11-12H,4-5H2,1-2H3
InChIKey	InChI	1.03	SVINQHQHARVZFF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COCc1c(O)c(C)ncc1CO
SMILES	CACTVS	3.370	COCc1c(O)c(C)ncc1CO
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(c(c(cn1)CO)COC)O
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(c(cn1)CO)COC)O

Chemical Database Mapping