ISDA: 8OMT

Structural Complex

Chemical ID: VTZ

IUPAC Name: 1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)V(IV)O4

Formal Charge: ?

Type: non-polymer

Physiochemical Descriptor:

Formula: C8 H14 N O6 V

Molecular weight: 271.141

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	diaqua[2-ethyl-1-methyl-4-(oxo-kappaO)-1,4-dihydropyridin-3-olato-kappaO]hydroxido(oxido)vanadium(3+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[OH2][V+4]1(O)([OH2])(=O)[O-]C2=C(CC)N(C)C=CC2=O1
InChI	InChI	1.06	InChI=1S/C8H11NO2.3H2O.O.V/c1-3-6-8(11)7(10)4-5-9(6)2;;;;;/h4-5,11H,3H2,1-2H3;3*1H2;;/q;;;;;+5/p-2
InChIKey	InChI	1.06	ZUKORQPKPICXNI-UHFFFAOYSA-L
SMILES_CANONICAL	CACTVS	3.385	O.O.O.CCC1=C([O-])C(=O)C=CN1C.O=[V+4]
SMILES	CACTVS	3.385	O.O.O.CCC1=C([O-])C(=O)C=CN1C.O=[V+4]
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCC1=C2C(=O[V+4](=O)([O-]2)([OH2])([OH2])[O])C=CN1C
SMILES	OpenEye OEToolkits	3.1.0.0	CCC1=C2C(=O[V+4](=O)([O-]2)([OH2])([OH2])[O])C=CN1C