ISDA: 9RDR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JEE

IUPAC Name: (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[3-[(2~{S})-1-methylpyrrolidin-2-yl]pyridin-1-yl]oxane-3,4,5-triol

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc([C@@H]2CCCN2)c[n+]([C@H]2CCCCO2)c1

InChI: InChI=1S/C14H21N2O/c1-2-10-17-14(7-1)16-9-4-5-12(11-16)13-6-3-8-15-13/h4-5,9,11,13-15H,1-3,6-8,10H2/q+1/t13-,14+/m0/s1

InChI Key: PQLQDPUTFLXNQG-UONOGXRCSA-N

Physiochemical Descriptor:

Formula: C16 H25 N2 O5

Molecular weight: 325.380

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 8

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[3-[(2~{S})-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H25N2O5/c1-17-6-3-5-11(17)10-4-2-7-18(8-10)16-15(22)14(21)13(20)12(9-19)23-16/h2,4,7-8,11-16,19-22H,3,5-6,9H2,1H3/q+1/t11-,12+,13+,14-,15+,16+/m0/s1
InChIKey	InChI	1.06	VGLQACXVSVKVQW-RCZWDNKTSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC[C@H]1c2ccc[n+](c2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
SMILES	CACTVS	3.385	CN1CCC[CH]1c2ccc[n+](c2)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCC[C@H]1c2ccc[n+](c2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CN1CCCC1c2ccc[n+](c2)C3C(C(C(C(O3)CO)O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	90477998