ISDA: 5E5I

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 5NJ

IUPAC Name: 6-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-4-oxidanylidene-hexanoic 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: C13 H18 N O8 P

Molecular weight: 347.258

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 4

Rotatable Bonds: 13

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.4	6-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-4-oxidanylidene-hexanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C13H18NO8P/c1-8-13(18)11(4-2-10(15)3-5-12(16)17)9(6-14-8)7-22-23(19,20)21/h6,18H,2-5,7H2,1H3,(H,16,17)(H2,19,20,21)
InChIKey	InChI	1.03	QNTFLQLZXLXUGE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(CCC(=O)CCC(O)=O)c1O
SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(CCC(=O)CCC(O)=O)c1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1c(c(c(cn1)COP(=O)(O)O)CCC(=O)CCC(=O)O)O
SMILES	OpenEye OEToolkits	2.0.4	Cc1c(c(c(cn1)COP(=O)(O)O)CCC(=O)CCC(=O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	137348380
ZINC	ZINC000584904854