ISDA: 30GV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J6Q

IUPAC Name: 2-(2-(2-methoxyethoxy)ethoxy)ethyl hydrogen (4-benzylphenyl)phosphoramidate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cc2ccccc2)cc1

InChI: InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2

InChI Key: CZZYITDELCSZES-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H28 N O6 P

Molecular weight: 409.413

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 14

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[2-(2-methoxyethoxy)ethoxy]ethoxy-~{N}-[4-(phenylmethyl)phenyl]phosphonamidic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H28NO6P/c1-24-11-12-25-13-14-26-15-16-27-28(22,23)21-20-9-7-19(8-10-20)17-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3,(H2,21,22,23)
InChIKey	InChI	1.06	QQKLUCNUKCIKGI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCOCCOCCO[P](O)(=O)Nc1ccc(Cc2ccccc2)cc1
SMILES	CACTVS	3.385	COCCOCCOCCO[P](O)(=O)Nc1ccc(Cc2ccccc2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COCCOCCOCCO[P@@](=O)(Nc1ccc(cc1)Cc2ccccc2)O
SMILES	OpenEye OEToolkits	2.0.7	COCCOCCOCCOP(=O)(Nc1ccc(cc1)Cc2ccccc2)O